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NIGLUK_clean
CuH16(C7N)4 crystallizes in the cubic I-43d space group. The structure consists of a CuH16(C7N)4 framework. Cu(1) is bonded in a tetrahedral geometry to four equivalent N(1) atoms. All Cu(1)-N(1) bond lengths are 2.04 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(6) atom. The C(2)-C(3) bond length is 1.41 Å. The C(2)-C(6) bond length is 1.44 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(4) atom. The C(3)-C(3) bond length is 1.44 Å. The C(3)-C(4) bond length is 1.41 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(7) atom. The C(4)-C(5) bond length is 1.37 Å. The C(4)-C(7) bond length is 1.46 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(1), and one H(2) atom. The C(5)-N(1) bond length is 1.35 Å. The C(5)-H(2) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(2) and one H(3) atom. The C(6)-H(3) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(4) and one H(4) atom. The C(7)-H(4) bond length is 0.95 Å. N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(1), and one C(5) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. Linkers: 24 c1cc2cncc3ccc4cncc1c4c23. Metal clusters: 12 [Cu]. The MOF has largest included sphere 5.06 A, density 1.27 g/cm3, surface area 4734.29 m2/g, accessible volume 0.26 cm3/g
SOCNAB_clean
ZnC13H15(N3O)2CH(CH2)3 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 02329_fluka molecules, six 02329_fluka molecules, and two ZnC13H15(N3O)2 clusters. In each ZnC13H15(N3O)2 cluster, Zn(1) is bonded in a trigonal pyramidal geometry to one N(1), one N(3), one N(5), and one O(1) atom. The Zn(1)-N(1) bond length is 2.02 Å. The Zn(1)-N(3) bond length is 2.01 Å. The Zn(1)-N(5) bond length is 2.02 Å. The Zn(1)-O(1) bond length is 2.07 Å. There are thirteen inequivalent C sites. In the first C site, C(2) is bonded in a distorted trigonal planar geometry to one C(3), one N(1), and one H(2) atom. The C(2)-C(3) bond length is 1.34 Å. The C(2)-N(1) bond length is 1.39 Å. The C(2)-H(2) bond length is 0.93 Å. In the second C site, C(3) is bonded in a 3-coordinate geometry to one C(2), one N(2), and one H(3) atom. The C(3)-N(2) bond length is 1.37 Å. The C(3)-H(3) bond length is 0.93 Å. In the third C site, C(4) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(4) atom. The C(4)-N(1) bond length is 1.32 Å. The C(4)-N(2) bond length is 1.34 Å. The C(4)-H(4) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(5,6) atoms. The C(5)-N(2) bond length is 1.47 Å. Both C(5)-H(5,6) bond lengths are 0.97 Å. In the fifth C site, C(7) is bonded in a 3-coordinate geometry to one C(8), one N(3), and one H(9) atom. The C(7)-C(8) bond length is 1.34 Å. The C(7)-N(3) bond length is 1.37 Å. The C(7)-H(9) bond length is 0.93 Å. In the sixth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(7), one N(4), and one H(10) atom. The C(8)-N(4) bond length is 1.37 Å. The C(8)-H(10) bond length is 0.93 Å. In the seventh C site, C(9) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(11) atom. The C(9)-N(3) bond length is 1.32 Å. The C(9)-N(4) bond length is 1.33 Å. The C(9)-H(11) bond length is 0.93 Å. In the eighth C site, C(10) is bonded in a 3-coordinate geometry to one N(4) and two equivalent H(12,13) atoms. The C(10)-N(4) bond length is 1.47 Å. Both C(10)-H(12,13) bond lengths are 0.97 Å. In the ninth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(16) atom. The C(12)-N(5) bond length is 1.37 Å. The C(12)-H(16) bond length is 0.93 Å. In the tenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(17) atom. The C(13)-N(6) bond length is 1.35 Å. The C(13)-H(17) bond length is 0.93 Å. In the eleventh C site, C(14) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(18) atom. The C(14)-N(5) bond length is 1.31 Å. The C(14)-N(6) bond length is 1.33 Å. The C(14)-H(18) bond length is 0.93 Å. In the twelfth C site, C(15) is bonded in a 3-coordinate geometry to one N(6) and two equivalent H(19,20) atoms. The C(15)-N(6) bond length is 1.47 Å. Both C(15)-H(19,20) bond lengths are 0.97 Å. In the thirteenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(17)-O(1) bond length is 1.28 Å. The C(17)-O(2) bond length is 1.23 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(2), and one C(4) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(3), one C(4), and one C(5) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Zn(1), one C(7), and one C(9) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(10), one C(8), and one C(9) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Zn(1), one C(12), and one C(14) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one C(13), one C(14), and one C(15) atom. There are twelve inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(5,6) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(12,13) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(16) is bonded in a single-bond geometry to one C(12) atom. In the tenth H site, H(17) is bonded in a single-bond geometry to one C(13) atom. In the eleventh H site, H(18) is bonded in a single-bond geometry to one C(14) atom. In the twelfth H site, H(19,20) is bonded in a single-bond geometry to one C(15) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(17) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(17) atom. Linkers: 4 c1cn(CCCCn2ccnc2)cn1 ,1 [O]C(=O)/C=C/C([O])=O. Metal clusters: 2 O=[C]O[Zn]. The MOF has largest included sphere 4.15 A, density 1.11 g/cm3, surface area 5261.36 m2/g, accessible volume 0.43 cm3/g
REXFEH_clean
ZnC12H8(N2I)2 crystallizes in the monoclinic C2/c space group. The structure consists of a ZnC12H8(N2I)2 framework. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted tetrahedral geometry to one N(1), one N(11), one I(1), and one I(2) atom. The Zn(1)-N(1) bond length is 2.10 Å. The Zn(1)-N(11) bond length is 2.08 Å. The Zn(1)-I(1) bond length is 2.50 Å. The Zn(1)-I(2) bond length is 2.53 Å. In the second Zn site, Zn(2) is bonded in a distorted tetrahedral geometry to one N(6), one N(7), one I(3), and one I(4) atom. The Zn(2)-N(6) bond length is 2.02 Å. The Zn(2)-N(7) bond length is 2.04 Å. The Zn(2)-I(3) bond length is 2.54 Å. The Zn(2)-I(4) bond length is 2.52 Å. In the third Zn site, Zn(3) is bonded in a tetrahedral geometry to one N(12), one N(5), one I(5), and one I(6) atom. The Zn(3)-N(12) bond length is 2.07 Å. The Zn(3)-N(5) bond length is 2.07 Å. The Zn(3)-I(5) bond length is 2.54 Å. The Zn(3)-I(6) bond length is 2.55 Å. There are thirty-six inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.36 Å. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one H(2) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-H(2) bond length is 0.95 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.35 Å. The C(3)-C(6) bond length is 1.52 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(4)-H(3) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.32 Å. The C(5)-H(4) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(2), and one N(4) atom. The C(6)-N(2) bond length is 1.32 Å. The C(6)-N(4) bond length is 1.33 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(11), one N(2), and one N(3) atom. The C(7)-C(11) bond length is 1.45 Å. The C(7)-N(2) bond length is 1.34 Å. The C(7)-N(3) bond length is 1.33 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(16), one N(3), and one N(4) atom. The C(8)-C(16) bond length is 1.46 Å. The C(8)-N(3) bond length is 1.33 Å. The C(8)-N(4) bond length is 1.34 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(5) atom. The C(9)-N(5) bond length is 1.32 Å. The C(9)-H(5) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(6) atom. The C(10)-C(11) bond length is 1.33 Å. The C(10)-H(6) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(7) atom. The C(11)-C(12) bond length is 1.41 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(7) atom. The C(12)-C(13) bond length is 1.37 Å. The C(12)-H(7) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one N(5), and one H(8) atom. The C(13)-N(5) bond length is 1.35 Å. The C(13)-H(8) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(15), one N(6), and one H(9) atom. The C(14)-C(15) bond length is 1.36 Å. The C(14)-N(6) bond length is 1.34 Å. The C(14)-H(9) bond length is 0.95 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(16), and one H(10) atom. The C(15)-C(16) bond length is 1.37 Å. The C(15)-H(10) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(8) atom. The C(16)-C(17) bond length is 1.42 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(11) atom. The C(17)-H(11) bond length is 0.95 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(12) atom. The C(18)-N(6) bond length is 1.35 Å. The C(18)-H(12) bond length is 0.95 Å. In the nineteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(20), one N(7), and one H(13) atom. The C(19)-C(20) bond length is 1.38 Å. The C(19)-N(7) bond length is 1.36 Å. The C(19)-H(13) bond length is 0.95 Å. In the twentieth C site, C(20) is bonded in a single-bond geometry to one C(19), one C(21), and one H(14) atom. The C(20)-C(21) bond length is 1.38 Å. The C(20)-H(14) bond length is 0.95 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(24) atom. The C(21)-C(22) bond length is 1.38 Å. The C(21)-C(24) bond length is 1.46 Å. In the twenty-second C site, C(22) is bonded in a distorted trigonal planar geometry to one C(21), one C(23), and one H(15) atom. The C(22)-C(23) bond length is 1.43 Å. The C(22)-H(15) bond length is 0.95 Å. In the twenty-third C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(22), one N(7), and one H(16) atom. The C(23)-N(7) bond length is 1.35 Å. The C(23)-H(16) bond length is 0.95 Å. In the twenty-fourth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(21), one N(10), and one N(8) atom. The C(24)-N(10) bond length is 1.38 Å. The C(24)-N(8) bond length is 1.34 Å. In the twenty-fifth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(29), one N(8), and one N(9) atom. The C(25)-C(29) bond length is 1.47 Å. The C(25)-N(8) bond length is 1.32 Å. The C(25)-N(9) bond length is 1.34 Å. In the twenty-sixth C site, C(26) is bonded in a trigonal planar geometry to one C(34), one N(10), and one N(9) atom. The C(26)-C(34) bond length is 1.46 Å. The C(26)-N(10) bond length is 1.31 Å. The C(26)-N(9) bond length is 1.39 Å. In the twenty-seventh C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(28), one N(11), and one H(17) atom. The C(27)-C(28) bond length is 1.41 Å. The C(27)-N(11) bond length is 1.37 Å. The C(27)-H(17) bond length is 0.95 Å. In the twenty-eighth C site, C(28) is bonded in a distorted trigonal planar geometry to one C(27), one C(29), and one H(18) atom. The C(28)-C(29) bond length is 1.36 Å. The C(28)-H(18) bond length is 0.95 Å. In the twenty-ninth C site, C(29) is bonded in a trigonal planar geometry to one C(25), one C(28), and one C(30) atom. The C(29)-C(30) bond length is 1.38 Å. In the thirtieth C site, C(30) is bonded in a single-bond geometry to one C(29) and one H(19) atom. The C(30)-H(19) bond length is 0.95 Å. In the thirty-first C site, C(31) is bonded in a distorted bent 120 degrees geometry to one N(11) and one H(20) atom. The C(31)-N(11) bond length is 1.26 Å. The C(31)-H(20) bond length is 0.95 Å. In the thirty-second C site, C(32) is bonded in a distorted bent 120 degrees geometry to one C(33), one N(12), and one H(21) atom. The C(32)-C(33) bond length is 1.38 Å. The C(32)-N(12) bond length is 1.35 Å. The C(32)-H(21) bond length is 0.95 Å. In the thirty-third C site, C(33) is bonded in a distorted trigonal planar geometry to one C(32), one C(34), and one H(22) atom. The C(33)-C(34) bond length is 1.38 Å. The C(33)-H(22) bond length is 0.95 Å. In the thirty-fourth C site, C(34) is bonded in a trigonal planar geometry to one C(26), one C(33), and one C(35) atom. The C(34)-C(35) bond length is 1.37 Å. In the thirty-fifth C site, C(35) is bonded in a distorted single-bond geometry to one C(34), one C(36), and one H(23) atom. The C(35)-C(36) bond length is 1.37 Å. The C(35)-H(23) bond length is 0.95 Å. In the thirty-sixth C site, C(36) is bonded in a distorted bent 120 degrees geometry to one C(35), one N(12), and one H(24) atom. The C(36)-N(12) bond length is 1.32 Å. The C(36)-H(24) bond length is 0.95 Å. There are twelve inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(6) and one C(7) atom. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one C(7) and one C(8) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one C(6) and one C(8) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Zn(3), one C(13), and one C(9) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Zn(2), one C(14), and one C(18) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Zn(2), one C(19), and one C(23) atom. In the eighth N site, N(8) is bonded in a bent 120 degrees geometry to one C(24) and one C(25) atom. In the ninth N site, N(9) is bonded in a bent 120 degrees geometry to one C(25) and one C(26) atom. In the tenth N site, N(10) is bonded in a bent 120 degrees geometry to one C(24) and one C(26) atom. In the eleventh N site, N(11) is bonded in a trigonal planar geometry to one Zn(1), one C(27), and one C(31) atom. In the twelfth N site, N(12) is bonded in a trigonal planar geometry to one Zn(3), one C(32), and one C(36) atom. There are twenty-four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(13) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(14) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(15) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(20) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(22) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(23) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(27) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(28) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(30) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(31) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(32) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(33) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(35) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(36) atom. There are six inequivalent I sites. In the first I site, I(1) is bonded in a single-bond geometry to one Zn(1) atom. In the second I site, I(2) is bonded in a single-bond geometry to one Zn(1) atom. In the third I site, I(3) is bonded in a single-bond geometry to one Zn(2) atom. In the fourth I site, I(4) is bonded in a single-bond geometry to one Zn(2) atom. In the fifth I site, I(5) is bonded in a single-bond geometry to one Zn(3) atom. In the sixth I site, I(6) is bonded in a single-bond geometry to one Zn(3) atom. Linkers: 8 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 12 I[Zn]I. The MOF has largest included sphere 9.21 A, density 1.33 g/cm3, surface area 3242.78 m2/g, accessible volume 0.43 cm3/g
KOKKOL_clean
Fe3C24N12O13 crystallizes in the hexagonal P6_3/mmc space group. Fe(1) is bonded to one O(2) and four equivalent O(1) atoms to form corner-sharing FeO5 square pyramids. The Fe(1)-O(2) bond length is 1.93 Å. All Fe(1)-O(1) bond lengths are 2.00 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one N(1) atom. The C(1)-C(1) bond length is 1.33 Å. The C(1)-C(3) bond length is 1.46 Å. The C(1)-N(1) bond length is 1.52 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(3) and two equivalent O(1) atoms. The C(2)-C(3) bond length is 1.48 Å. Both C(2)-O(1) bond lengths are 1.29 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2) and two equivalent C(1) atoms. N(1) is bonded in a single-bond geometry to one C(1) atom. There are two inequivalent O sites. In the first O site, O(2) is bonded in a trigonal planar geometry to three equivalent Fe(1) atoms. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(2) atom. Linkers: 6 [N]c1c([N])c(C([O])=O)c([N])c([N])c1C([O])=O. Metal clusters: 2 [C]1O[Fe]23O[C]O[Fe]45(O1)O[C]O[Fe](O[C]O2)(O[C]O3)(O[C]O4)O5. RCSR code: acs. The MOF has largest included sphere 5.52 A, density 1.35 g/cm3, surface area 3524.09 m2/g, accessible volume 0.36 cm3/g
RAVWOC_clean
MgC19H13O3(CH2)2 crystallizes in the trigonal R-3 space group. The structure consists of thirty-six 02329_fluka molecules inside a MgC19H13O3 framework. In the MgC19H13O3 framework, Mg(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing MgO5 square pyramids. The Mg(1)-O(1) bond length is 1.91 Å. There is one shorter (1.82 Å) and one longer (1.90 Å) Mg(1)-O(2) bond length. There is one shorter (1.93 Å) and one longer (1.96 Å) Mg(1)-O(3) bond length. There are nineteen inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.42 Å. The C(2)-C(7) bond length is 1.42 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one O(3) atom. The C(3)-O(3) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a single-bond geometry to one C(5) and one H(1) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-H(1) bond length is 1.08 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(6) bond length is 1.40 Å. The C(5)-C(8) bond length is 1.48 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5), one C(7), and one H(3) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-H(3) bond length is 1.09 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), and one H(2) atom. The C(7)-H(2) bond length is 1.09 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(13), one C(5), and one C(9) atom. The C(8)-C(13) bond length is 1.41 Å. The C(8)-C(9) bond length is 1.42 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(17), and one C(8) atom. The C(9)-C(10) bond length is 1.41 Å. The C(9)-C(17) bond length is 1.51 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(9), and one H(5) atom. The C(10)-C(11) bond length is 1.41 Å. The C(10)-H(5) bond length is 1.09 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(14) atom. The C(11)-C(12) bond length is 1.42 Å. The C(11)-C(14) bond length is 1.49 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(18) atom. The C(12)-C(13) bond length is 1.40 Å. The C(12)-C(18) bond length is 1.51 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(8), and one H(4) atom. The C(13)-H(4) bond length is 1.09 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(16) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-C(16) bond length is 1.42 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(16), and one H(6) atom. The C(15)-C(16) bond length is 1.40 Å. The C(15)-H(6) bond length is 1.09 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(14), one C(15), and one C(19) atom. The C(16)-C(19) bond length is 1.51 Å. In the seventeenth C site, C(17) is bonded in a trigonal non-coplanar geometry to one C(9), one H(7), and one H(8) atom. The C(17)-H(7) bond length is 1.11 Å. The C(17)-H(8) bond length is 1.11 Å. In the eighteenth C site, C(18) is bonded in a trigonal non-coplanar geometry to one C(12), one H(10), one H(11), and one H(9) atom. The C(18)-H(10) bond length is 1.11 Å. The C(18)-H(11) bond length is 1.11 Å. The C(18)-H(9) bond length is 1.11 Å. In the nineteenth C site, C(19) is bonded in a water-like geometry to one C(16), one H(12), and one H(13) atom. The C(19)-H(12) bond length is 1.11 Å. The C(19)-H(13) bond length is 1.11 Å. There are thirteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(13) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(17) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(18) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(18) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(18) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(19) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(19) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg(1) and one C(3) atom. Linkers: 2 [CH2]CCc1cc(-c2cc([CH2])c(-c3ccc(C([O])=O)c([O])c3)cc2C)c(CC[CH2])cc1-c1cc([CH2])c(-c2ccc([C]=O)c([O])c2)cc1C ,2 [C]/C([O])=C\C(=[CH])c1cc(C)c(-c2cc(CC[CH2])c(-c3cc([CH2])c(-c4ccc(C([O])=O)c([O])c4)cc3C)cc2CC[CH2])cc1[CH2] ,2 [CH]c1cc(-c2cc([CH2])c(-c3ccc(C([O])=O)c([O])c3)cc2C)c(CC[CH2])cc1-c1cc([CH2])[c]cc1C ,4 [CH]=C([C]c1cc([CH2])c(-c2ccc(C([O])=O)c([O])c2)cc1C)CC[CH2] ,1 [CH2]CCc1cc(-c2cc([CH2])c(-c3ccc(C([O])=O)c([O])c3)cc2C)c(CC[CH2])cc1-c1cc([CH2])c(-c2ccc(C([O])=O)c([O])c2)cc1C. Metal clusters: 6 [Mg]. The MOF has largest included sphere 28.22 A, density 0.38 g/cm3, surface area 5234.19 m2/g, accessible volume 2.03 cm3/g
AVIPOL_clean
MgC7NH3O4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a rectangular see-saw-like geometry to one N(2), one O(1), one O(6), and one O(7) atom. The Mg(1)-N(2) bond length is 2.24 Å. The Mg(1)-O(1) bond length is 2.04 Å. The Mg(1)-O(6) bond length is 2.03 Å. The Mg(1)-O(7) bond length is 2.07 Å. In the second Mg site, Mg(2) is bonded in a trigonal bipyramidal geometry to one O(2), one O(3), one O(4), one O(5), and one O(8) atom. The Mg(2)-O(2) bond length is 2.03 Å. The Mg(2)-O(3) bond length is 2.01 Å. The Mg(2)-O(4) bond length is 1.99 Å. The Mg(2)-O(5) bond length is 2.02 Å. The Mg(2)-O(8) bond length is 2.07 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one H(1) atom. The C(3)-N(1) bond length is 1.33 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(5), one N(1), and one H(2) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-N(1) bond length is 1.34 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(7) atom. The C(5)-C(6) bond length is 1.50 Å. The C(5)-C(7) bond length is 1.38 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(6)-O(3) bond length is 1.23 Å. The C(6)-O(4) bond length is 1.25 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2), one C(5), and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a bent 120 degrees geometry to one C(9), one O(5), and one O(6) atom. The C(8)-C(9) bond length is 1.50 Å. The C(8)-O(5) bond length is 1.25 Å. The C(8)-O(6) bond length is 1.25 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(8) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(14) bond length is 1.38 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(2), and one H(4) atom. The C(10)-N(2) bond length is 1.34 Å. The C(10)-H(4) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a 2-coordinate geometry to one C(12), one N(2), and one H(5) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-N(2) bond length is 1.34 Å. The C(11)-H(5) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(14) atom. The C(12)-C(13) bond length is 1.50 Å. The C(12)-C(14) bond length is 1.38 Å. In the thirteenth C site, C(13) is bonded in a bent 120 degrees geometry to one C(12), one O(7), and one O(8) atom. The C(13)-O(7) bond length is 1.25 Å. The C(13)-O(8) bond length is 1.25 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(12), one C(9), and one H(6) atom. The C(14)-H(6) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(3) and one C(4) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Mg(1), one C(10), and one C(11) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mg(2) and one C(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mg(2) and one C(6) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mg(2) and one C(6) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mg(2) and one C(8) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mg(1) and one C(8) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one C(13) atom. In the eighth O site, O(8) is bonded in a water-like geometry to one Mg(2) and one C(13) atom. Linkers: 8 [O]C(=O)c1cncc(C([O])=O)c1. Metal clusters: 2 O=[C]O[Mg]O[C]=O.O=[C]O[Mg]O[C]=O.[C]1O[Mg]O[C]O[Mg]O1.[O][C]=O.[O][C]=O. RCSR code: bcu. The MOF has largest included sphere 6.58 A, density 0.94 g/cm3, surface area 4138.29 m2/g, accessible volume 0.63 cm3/g
RUMRUO_clean
ZnCN5H2F crystallizes in the monoclinic P2/m space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent N(4) and two equivalent F(1) atoms to form edge-sharing ZnN2F2 trigonal pyramids. Both Zn(1)-N(4) bond lengths are 2.02 Å. There is one shorter (1.95 Å) and one longer (2.09 Å) Zn(1)-F(1) bond length. In the second Zn site, Zn(2) is bonded to four equivalent N(1) and two equivalent F(2) atoms to form corner-sharing ZnN4F2 octahedra. The corner-sharing octahedral tilt angles are 72°. All Zn(2)-N(1) bond lengths are 2.14 Å. Both Zn(2)-F(2) bond lengths are 2.06 Å. In the third Zn site, Zn(3) is bonded to four equivalent N(3) and two equivalent F(2) atoms to form corner-sharing ZnN4F2 octahedra. The corner-sharing octahedral tilt angles are 72°. All Zn(3)-N(3) bond lengths are 2.17 Å. Both Zn(3)-F(2) bond lengths are 2.00 Å. C(1) is bonded in a trigonal planar geometry to one N(1), one N(4), and one N(5) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-N(4) bond length is 1.35 Å. The C(1)-N(5) bond length is 1.35 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Zn(2), one C(1), and one N(3) atom. The N(1)-N(3) bond length is 1.35 Å. In the second N site, N(2) is bonded in a water-like geometry to one N(3) and one N(4) atom. The N(2)-N(3) bond length is 1.29 Å. The N(2)-N(4) bond length is 1.36 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Zn(3), one N(1), and one N(2) atom. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Zn(1), one C(1), and one N(2) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one C(1) and two equivalent H(1,2) atoms. Both N(5)-H(1,2) bond lengths are 0.86 Å. H(1,2) is bonded in a single-bond geometry to one N(5) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to two equivalent Zn(1) atoms. In the second F site, F(2) is bonded in a water-like geometry to one Zn(2) and one Zn(3) atom. Linkers: 4 NC1=NN=N[N]1. Metal clusters: 1 F[Zn].F[Zn] ,2 [Zn]. The MOF has largest included sphere 3.90 A, density 2.03 g/cm3, surface area 2981.42 m2/g, accessible volume 0.15 cm3/g
IKETOH_manual
CuH2(C3O2)2 crystallizes in the tetragonal I422 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1,6) and two equivalent O(3,4) atoms. Both Cu(1)-O(1,6) bond lengths are 1.95 Å. Both Cu(1)-O(3,4) bond lengths are 1.95 Å. In the second Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1,6) and two equivalent O(3,4) atoms. Both Cu(1)-O(1,6) bond lengths are 1.95 Å. Both Cu(1)-O(3,4) bond lengths are 1.95 Å. In the third Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(5) atoms. Both Cu(2)-O(2) bond lengths are 1.95 Å. Both Cu(2)-O(5) bond lengths are 1.95 Å. There are eleven inequivalent C sites. In the first C site, C(1,3) is bonded in a distorted single-bond geometry to one C(5), one C(7), and one H(1) atom. The C(1,3)-C(5) bond length is 1.41 Å. The C(1,3)-C(7) bond length is 1.41 Å. The C(1,3)-H(1) bond length is 1.14 Å. In the second C site, C(1,3) is bonded in a distorted single-bond geometry to one C(5), one C(7), and one H(1) atom. The C(1,3)-C(5) bond length is 1.41 Å. The C(1,3)-C(7) bond length is 1.41 Å. The C(1,3)-H(1) bond length is 1.14 Å. In the third C site, C(2) is bonded in a distorted single-bond geometry to one C(7), one C(9), and one H(2) atom. The C(2)-C(7) bond length is 1.41 Å. The C(2)-C(9) bond length is 1.41 Å. The C(2)-H(2) bond length is 1.14 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(5) and two equivalent O(1,6) atoms. The C(4)-C(5) bond length is 1.50 Å. Both C(4)-O(1,6) bond lengths are 1.26 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4) and two C(1,1,3,3) atoms. In the sixth C site, C(6,8) is bonded in a bent 120 degrees geometry to one C(7), one O(2), and one O(5) atom. The C(6,8)-C(7) bond length is 1.50 Å. The C(6,8)-O(2) bond length is 1.26 Å. The C(6,8)-O(5) bond length is 1.26 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(1,3); one C(2); and one C(6,8) atom. In the eighth C site, C(7) is bonded in a trigonal planar geometry to one C(1,3); one C(2); and one C(6,8) atom. The C(7)-C(2) bond length is 1.41 Å. The C(7)-C(6,8) bond length is 1.50 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(1,3); one C(2); and one C(6,8) atom. The C(9)-C(1,3) bond length is 1.41 Å. The C(9)-C(6,8) bond length is 1.50 Å. In the tenth C site, C(9) is bonded in a trigonal planar geometry to one C(1,3); one C(2); and one C(6,8) atom. The C(9)-C(1,3) bond length is 1.41 Å. The C(9)-C(2) bond length is 1.41 Å. The C(9)-C(6,8) bond length is 1.50 Å. In the eleventh C site, C(5) is bonded in a trigonal planar geometry to one C(4) and two C(1,1,3,3) atoms. The C(5)-C(4) bond length is 1.50 Å. Both C(5)-C(1,1,3,3) bond lengths are 1.41 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1,3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(1,3) atom. The H(3)-C(1,3) bond length is 1.14 Å. There are four inequivalent O sites. In the first O site, O(1,6) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(4) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(6,8) atom. In the third O site, O(3,4) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(6,8) atom. The O(3,4)-C(6,8) bond length is 1.26 Å. In the fourth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(6,8) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 6 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: tbo. The MOF has largest included sphere 13.20 A, density 0.88 g/cm3, surface area 3229.13 m2/g, accessible volume 0.85 cm3/g
UMODEH22_clean
CuC21H12O5CH3 crystallizes in the trigonal R-3m space group. The structure consists of eighteen 02329_fluka molecules inside a CuC21H12O5 framework. In the CuC21H12O5 framework, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.96 Å. Both Cu(1)-O(2) bond lengths are 1.95 Å. There are twelve inequivalent C sites. In the first C site, C(10) is bonded in a trigonal planar geometry to one C(10) and two equivalent C(9) atoms. The C(10)-C(10) bond length is 1.42 Å. Both C(10)-C(9) bond lengths are 1.41 Å. In the second C site, C(11) is bonded in a single-bond geometry to two equivalent C(8) and one O(3) atom. Both C(11)-C(8) bond lengths are 1.40 Å. The C(11)-O(3) bond length is 1.40 Å. In the third C site, C(12) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(6) and one O(3) atom. Both C(12)-H(6) bond lengths are 0.99 Å. The C(12)-O(3) bond length is 1.41 Å. In the fourth C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.52 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.26 Å. In the fifth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.37 Å. In the sixth C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.95 Å. In the seventh C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(4)-C(5) bond length is 1.37 Å. The C(4)-H(2) bond length is 0.95 Å. In the eighth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-C(8) bond length is 1.50 Å. In the ninth C site, C(6) is bonded in a distorted single-bond geometry to one C(5), one C(7), and one H(3) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-H(3) bond length is 0.95 Å. In the tenth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), and one H(4) atom. The C(7)-H(4) bond length is 0.95 Å. In the eleventh C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(5), and one C(9) atom. The C(8)-C(9) bond length is 1.39 Å. In the twelfth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one H(5) atom. The C(9)-H(5) bond length is 0.95 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one C(11) and one C(12) atom. Linkers: 9 CCOc1c(-c2ccc(C([O])=O)cc2)cc(-c2cc(-c3ccc(C([O])=O)cc3)c(OCC)c(-c3ccc(C([O])=O)cc3)c2)cc1-c1ccc(C([O])=O)cc1. Metal clusters: 9 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: nbo. The MOF has largest included sphere 10.43 A, density 0.56 g/cm3, surface area 4604.36 m2/g, accessible volume 1.27 cm3/g
QOFDIA08_clean
Ag2H18(C8N3)3(C4NH2)3 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight Ag2H18(C8N3)3 clusters and eight C4NH2 clusters. In each Ag2H18(C8N3)3 cluster, there are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(8) atom. The Ag(1)-N(1) bond length is 2.32 Å. The Ag(1)-N(2) bond length is 2.27 Å. The Ag(1)-N(8) bond length is 2.30 Å. In the second Ag site, Ag(2) is bonded in a trigonal planar geometry to one N(3), one N(7), and one N(9) atom. The Ag(2)-N(3) bond length is 2.32 Å. The Ag(2)-N(7) bond length is 2.34 Å. The Ag(2)-N(9) bond length is 2.27 Å. There are twenty-four inequivalent C sites. In the first C site, C(33) is bonded in a distorted trigonal planar geometry to one C(35), one N(3), and one H(21) atom. The C(33)-C(35) bond length is 1.37 Å. The C(33)-N(3) bond length is 1.33 Å. The C(33)-H(21) bond length is 0.93 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one C(15) and one H(2) atom. The C(3)-C(15) bond length is 1.39 Å. The C(3)-H(2) bond length is 0.93 Å. In the third C site, C(4) is bonded in a distorted trigonal planar geometry to one C(7), one N(5), and one N(6) atom. The C(4)-C(7) bond length is 1.49 Å. The C(4)-N(5) bond length is 1.34 Å. The C(4)-N(6) bond length is 1.33 Å. In the fourth C site, C(6) is bonded in a distorted single-bond geometry to one C(25), one C(7), and one H(4) atom. The C(6)-C(25) bond length is 1.39 Å. The C(6)-C(7) bond length is 1.36 Å. The C(6)-H(4) bond length is 0.93 Å. In the fifth C site, C(7) is bonded in a trigonal planar geometry to one C(18), one C(4), and one C(6) atom. The C(7)-C(18) bond length is 1.39 Å. In the sixth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(12), one N(4), and one N(6) atom. The C(9)-C(12) bond length is 1.48 Å. The C(9)-N(4) bond length is 1.33 Å. The C(9)-N(6) bond length is 1.33 Å. In the seventh C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(5) atom. The C(10)-N(7) bond length is 1.33 Å. The C(10)-H(5) bond length is 0.93 Å. In the eighth C site, C(12) is bonded in a trigonal planar geometry to one C(34), one C(35), and one C(9) atom. The C(12)-C(34) bond length is 1.37 Å. The C(12)-C(35) bond length is 1.38 Å. In the ninth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(6) atom. The C(13)-N(9) bond length is 1.33 Å. The C(13)-H(6) bond length is 0.93 Å. In the tenth C site, C(15) is bonded in a trigonal planar geometry to one C(19), one C(22), and one C(3) atom. The C(15)-C(19) bond length is 1.48 Å. The C(15)-C(22) bond length is 1.40 Å. In the eleventh C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(8) atom. The C(16)-N(1) bond length is 1.34 Å. The C(16)-H(8) bond length is 0.93 Å. In the twelfth C site, C(18) is bonded in a distorted single-bond geometry to one C(26), one C(7), and one H(9) atom. The C(18)-C(26) bond length is 1.35 Å. The C(18)-H(9) bond length is 0.93 Å. In the thirteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(15), one N(4), and one N(5) atom. The C(19)-N(4) bond length is 1.35 Å. The C(19)-N(5) bond length is 1.33 Å. In the fourteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(15) and one H(10) atom. The C(22)-H(10) bond length is 0.93 Å. In the fifteenth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(12) atom. The C(24)-N(1) bond length is 1.32 Å. The C(24)-H(12) bond length is 0.93 Å. In the sixteenth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(6), one N(2), and one H(13) atom. The C(25)-N(2) bond length is 1.32 Å. The C(25)-H(13) bond length is 0.93 Å. In the seventeenth C site, C(26) is bonded in a distorted trigonal planar geometry to one C(18), one N(2), and one H(14) atom. The C(26)-N(2) bond length is 1.32 Å. The C(26)-H(14) bond length is 0.93 Å. In the eighteenth C site, C(27) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(15) atom. The C(27)-N(8) bond length is 1.32 Å. The C(27)-H(15) bond length is 0.93 Å. In the nineteenth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(16) atom. The C(28)-N(9) bond length is 1.33 Å. The C(28)-H(16) bond length is 0.93 Å. In the twentieth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(19) atom. The C(31)-N(7) bond length is 1.34 Å. The C(31)-H(19) bond length is 0.93 Å. In the twenty-first C site, C(32) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(20) atom. The C(32)-N(8) bond length is 1.35 Å. The C(32)-H(20) bond length is 0.93 Å. In the twenty-second C site, C(34) is bonded in a distorted single-bond geometry to one C(12) and one H(22) atom. The C(34)-H(22) bond length is 0.93 Å. In the twenty-third C site, C(36) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(24) atom. The C(36)-N(3) bond length is 1.32 Å. The C(36)-H(24) bond length is 0.93 Å. In the twenty-fourth C site, C(35) is bonded in a distorted single-bond geometry to one C(12), one C(33), and one H(23) atom. The C(35)-H(23) bond length is 0.93 Å. There are nine inequivalent N sites. In the first N site, N(8) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(27), and one C(32) atom. In the second N site, N(1) is bonded in a trigonal planar geometry to one Ag(1), one C(16), and one C(24) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(33), and one C(36) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one C(19) and one C(9) atom. In the fifth N site, N(2) is bonded in a trigonal planar geometry to one Ag(1), one C(25), and one C(26) atom. In the sixth N site, N(7) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(10), and one C(31) atom. In the seventh N site, N(9) is bonded in a trigonal planar geometry to one Ag(2), one C(13), and one C(28) atom. In the eighth N site, N(5) is bonded in a bent 120 degrees geometry to one C(19) and one C(4) atom. In the ninth N site, N(6) is bonded in a bent 120 degrees geometry to one C(4) and one C(9) atom. There are eighteen inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(16) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(18) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(22) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(24) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(25) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(26) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(27) atom. In the twelfth H site, H(16) is bonded in a single-bond geometry to one C(28) atom. In the thirteenth H site, H(19) is bonded in a single-bond geometry to one C(31) atom. In the fourteenth H site, H(20) is bonded in a single-bond geometry to one C(32) atom. In the fifteenth H site, H(21) is bonded in a single-bond geometry to one C(33) atom. In the sixteenth H site, H(22) is bonded in a single-bond geometry to one C(34) atom. In the seventeenth H site, H(23) is bonded in a single-bond geometry to one C(35) atom. In the eighteenth H site, H(24) is bonded in a single-bond geometry to one C(36) atom. In each C4NH2 cluster, there are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(11), one N(10), and one N(11) atom. The C(1)-C(11) bond length is 1.50 Å. The C(1)-N(10) bond length is 1.31 Å. The C(1)-N(11) bond length is 1.35 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(17) and one H(1) atom. The C(2)-C(17) bond length is 1.41 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(5) is bonded in a distorted single-bond geometry to one C(11) and one H(3) atom. The C(5)-C(11) bond length is 1.38 Å. The C(5)-H(3) bond length is 0.93 Å. In the fourth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(17), one N(10), and one N(12) atom. The C(8)-C(17) bond length is 1.48 Å. The C(8)-N(10) bond length is 1.34 Å. The C(8)-N(12) bond length is 1.34 Å. In the fifth C site, C(11) is bonded in a trigonal planar geometry to one C(1), one C(29), and one C(5) atom. The C(11)-C(29) bond length is 1.38 Å. In the sixth C site, C(14) is bonded in a distorted single-bond geometry to one C(21) and one H(7) atom. The C(14)-C(21) bond length is 1.37 Å. The C(14)-H(7) bond length is 0.93 Å. In the seventh C site, C(17) is bonded in a trigonal planar geometry to one C(2), one C(23), and one C(8) atom. The C(17)-C(23) bond length is 1.38 Å. In the eighth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(21), one N(11), and one N(12) atom. The C(20)-C(21) bond length is 1.50 Å. The C(20)-N(11) bond length is 1.32 Å. The C(20)-N(12) bond length is 1.33 Å. In the ninth C site, C(21) is bonded in a trigonal planar geometry to one C(14), one C(20), and one C(30) atom. The C(21)-C(30) bond length is 1.38 Å. In the tenth C site, C(23) is bonded in a distorted single-bond geometry to one C(17) and one H(11) atom. The C(23)-H(11) bond length is 0.93 Å. In the eleventh C site, C(29) is bonded in a distorted single-bond geometry to one C(11) and one H(17) atom. The C(29)-H(17) bond length is 0.93 Å. In the twelfth C site, C(30) is bonded in a distorted single-bond geometry to one C(21) and one H(18) atom. The C(30)-H(18) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(10) is bonded in a bent 120 degrees geometry to one C(1) and one C(8) atom. In the second N site, N(11) is bonded in a bent 120 degrees geometry to one C(1) and one C(20) atom. In the third N site, N(12) is bonded in a bent 120 degrees geometry to one C(20) and one C(8) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(7) is bonded in a single-bond geometry to one C(14) atom. In the fourth H site, H(11) is bonded in a single-bond geometry to one C(23) atom. In the fifth H site, H(17) is bonded in a single-bond geometry to one C(29) atom. In the sixth H site, H(18) is bonded in a single-bond geometry to one C(30) atom. Linkers: 16 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 16 [Ag]. The MOF has largest included sphere 7.01 A, density 1.32 g/cm3, surface area 4043.16 m2/g, accessible volume 0.29 cm3/g
TAZLAJ_clean
TbCd2H6(C3O2)6 crystallizes in the tetragonal P4_2/ncm space group. Tb(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. Both Tb(1)-O(3) bond lengths are 2.34 Å. Both Tb(1)-O(4) bond lengths are 2.31 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cd(1)-O(1) bond lengths are 2.23 Å. Both Cd(1)-O(2) bond lengths are 2.28 Å. In the second Cd site, Cd(2) is bonded in a 3-coordinate geometry to one Cd(2), two equivalent O(5), and two equivalent O(6) atoms. The Cd(2)-Cd(2) bond length is 0.84 Å. Both Cd(2)-O(5) bond lengths are 2.06 Å. Both Cd(2)-O(6) bond lengths are 2.52 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(7) atom. The C(1)-C(4) bond length is 1.42 Å. The C(1)-C(6) bond length is 1.36 Å. The C(1)-C(7) bond length is 1.48 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(3), one O(1), and one O(4) atom. The C(2)-C(3) bond length is 1.49 Å. The C(2)-O(1) bond length is 1.26 Å. The C(2)-O(4) bond length is 1.27 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(5) atom. The C(3)-C(4) bond length is 1.42 Å. The C(3)-C(5) bond length is 1.38 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(4)-H(1) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(3), one C(8), and one H(2) atom. The C(5)-C(8) bond length is 1.40 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(8), and one H(3) atom. The C(6)-C(8) bond length is 1.42 Å. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(1), one O(2), and one O(3) atom. The C(7)-O(2) bond length is 1.24 Å. The C(7)-O(3) bond length is 1.26 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(5), one C(6), and one C(9) atom. The C(8)-C(9) bond length is 1.47 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(8), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.21 Å. The C(9)-O(6) bond length is 1.28 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cd(1) and one C(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Cd(1) and one C(7) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Tb(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Tb(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Cd(2) and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Cd(2) and one C(9) atom. Linkers: 16 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 8 [C]1O[Cd]234O[C]O[Tb]2(O1)(O[C]O3)O[C]O4 ,4 [C]1O[Cd]2([Cd]34(O[C]O3)O[C]O4)(O1)O[C]O2. RCSR code: mmm. The MOF has largest included sphere 11.19 A, density 1.07 g/cm3, surface area 2700.35 m2/g, accessible volume 0.64 cm3/g
FUVBOP_clean
Cu3C19H10O14 crystallizes in the orthorhombic Immm space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), one O(4), and one O(5) atom. The Cu(1)-O(1) bond length is 1.93 Å. The Cu(1)-O(3) bond length is 1.98 Å. The Cu(1)-O(4) bond length is 1.95 Å. The Cu(1)-O(5) bond length is 1.96 Å. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. All Cu(2)-O(2) bond lengths are 1.97 Å. In the third Cu site, Cu(3) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(6) atoms. All Cu(3)-O(6) bond lengths are 1.94 Å. There are thirteen inequivalent C sites. In the first C site, C(8) is bonded in a trigonal planar geometry to one C(7) and two equivalent C(5) atoms. The C(8)-C(7) bond length is 1.55 Å. Both C(8)-C(5) bond lengths are 1.38 Å. In the second C site, C(9) is bonded in a distorted single-bond geometry to two equivalent C(6) and one O(7) atom. Both C(9)-C(6) bond lengths are 1.43 Å. The C(9)-O(7) bond length is 1.35 Å. In the third C site, C(7) is bonded in a bent 120 degrees geometry to one C(8) and two equivalent O(2) atoms. Both C(7)-O(2) bond lengths are 1.24 Å. In the fourth C site, C(10) is bonded in a distorted single-bond geometry to two equivalent C(3) and one O(8) atom. Both C(10)-C(3) bond lengths are 1.43 Å. The C(10)-O(8) bond length is 1.30 Å. In the fifth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(12) and two equivalent O(6) atoms. The C(11)-C(12) bond length is 1.46 Å. Both C(11)-O(6) bond lengths are 1.30 Å. In the sixth C site, C(12) is bonded in a trigonal planar geometry to one C(11) and two equivalent C(1) atoms. Both C(12)-C(1) bond lengths are 1.40 Å. In the seventh C site, C(13) is bonded in a 7-coordinate geometry to two equivalent H(3), two equivalent H(4), two equivalent H(5), and one O(8) atom. Both C(13)-H(3) bond lengths are 0.98 Å. Both C(13)-H(4) bond lengths are 0.98 Å. Both C(13)-H(5) bond lengths are 0.98 Å. The C(13)-O(8) bond length is 1.50 Å. In the eighth C site, C(1) is bonded in a distorted single-bond geometry to one C(12), one C(3), and one H(1) atom. The C(1)-C(3) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.95 Å. In the ninth C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(4), and one O(5) atom. The C(2)-C(6) bond length is 1.48 Å. The C(2)-O(4) bond length is 1.26 Å. The C(2)-O(5) bond length is 1.27 Å. In the tenth C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(10), and one C(4) atom. The C(3)-C(4) bond length is 1.54 Å. In the eleventh C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(3) atom. The C(4)-O(1) bond length is 1.23 Å. The C(4)-O(3) bond length is 1.24 Å. In the twelfth C site, C(5) is bonded in a distorted single-bond geometry to one C(6), one C(8), and one H(2) atom. The C(5)-C(6) bond length is 1.36 Å. The C(5)-H(2) bond length is 0.95 Å. In the thirteenth C site, C(6) is bonded in a trigonal planar geometry to one C(2), one C(5), and one C(9) atom. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(13) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(13) atom. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to one C(13) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(1) and one C(4) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(7) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one C(11) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one C(9) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one C(10) and one C(13) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)c([O])c(C([O])=O)c1 ,8 [CH2].[H].[H].[H].[H].[O]C(=O)c1cc(C([O])=O)c([O])c(C([O])=O)c1. Metal clusters: 12 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: fmj. The MOF has largest included sphere 10.71 A, density 0.95 g/cm3, surface area 3297.90 m2/g, accessible volume 0.70 cm3/g
VADWON_clean
CoH42(C7N2)6 is Indium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four CoH42(C7N2)6 clusters. Co(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(3), and two equivalent N(5) atoms. Both Co(1)-N(1) bond lengths are 2.21 Å. Both Co(1)-N(3) bond lengths are 2.14 Å. Both Co(1)-N(5) bond lengths are 2.18 Å. There are twenty-one inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(1) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-N(2) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(1), and one H(2) atom. The C(2)-C(3) bond length is 1.36 Å. The C(2)-N(1) bond length is 1.38 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a 3-coordinate geometry to one C(2), one N(2), and one H(3) atom. The C(3)-N(2) bond length is 1.36 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted trigonal non-coplanar geometry to one C(5); one N(2); and two equivalent H(4,5) atoms. The C(4)-C(5) bond length is 1.52 Å. The C(4)-N(2) bond length is 1.45 Å. Both C(4)-H(4,5) bond lengths are 0.97 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(7) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-C(7) bond length is 1.38 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(6) atom. The C(6)-H(6) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(5) and one H(7) atom. The C(7)-H(7) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(8) atom. The C(8)-N(3) bond length is 1.31 Å. The C(8)-N(4) bond length is 1.34 Å. The C(8)-H(8) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(3), and one H(9) atom. The C(9)-C(10) bond length is 1.34 Å. The C(9)-N(3) bond length is 1.38 Å. The C(9)-H(9) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(9), one N(4), and one H(10) atom. The C(10)-N(4) bond length is 1.36 Å. The C(10)-H(10) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a 3-coordinate geometry to one C(12), one N(4), one H(11), and one H(12) atom. The C(11)-C(12) bond length is 1.52 Å. The C(11)-N(4) bond length is 1.47 Å. The C(11)-H(11) bond length is 0.97 Å. The C(11)-H(12) bond length is 0.97 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(14) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-C(14) bond length is 1.38 Å. In the thirteenth C site, C(13) is bonded in a single-bond geometry to one C(12) and one H(13,14) atom. The C(13)-H(13,14) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(12) and one H(13,14) atom. The C(14)-H(13,14) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(15) atom. The C(15)-N(5) bond length is 1.32 Å. The C(15)-N(6) bond length is 1.35 Å. The C(15)-H(15) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a 3-coordinate geometry to one C(17), one N(5), and one H(16) atom. The C(16)-C(17) bond length is 1.35 Å. The C(16)-N(5) bond length is 1.37 Å. The C(16)-H(16) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a 3-coordinate geometry to one C(16), one N(6), and one H(17) atom. The C(17)-N(6) bond length is 1.37 Å. The C(17)-H(17) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a 3-coordinate geometry to one C(19), one N(6), one H(18), and one H(19) atom. The C(18)-C(19) bond length is 1.53 Å. The C(18)-N(6) bond length is 1.47 Å. The C(18)-H(18) bond length is 0.97 Å. The C(18)-H(19) bond length is 0.97 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(21) atom. The C(19)-C(20) bond length is 1.37 Å. The C(19)-C(21) bond length is 1.38 Å. In the twentieth C site, C(20) is bonded in a single-bond geometry to one C(19) and one H(20,21) atom. The C(20)-H(20,21) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(19) and one H(20,21) atom. The C(21)-H(20,21) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Co(1), one C(1), and one C(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Co(1), one C(8), and one C(9) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(8) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Co(1), one C(15), and one C(16) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(18) atom. There are eighteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4,5) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(8) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(9) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(11) atom. In the twelfth H site, H(13,14) is bonded in a single-bond geometry to one C(13) atom. In the thirteenth H site, H(15) is bonded in a single-bond geometry to one C(15) atom. In the fourteenth H site, H(16) is bonded in a single-bond geometry to one C(16) atom. In the fifteenth H site, H(17) is bonded in a single-bond geometry to one C(17) atom. In the sixteenth H site, H(18) is bonded in a single-bond geometry to one C(18) atom. In the seventeenth H site, H(19) is bonded in a single-bond geometry to one C(18) atom. In the eighteenth H site, H(20,21) is bonded in a single-bond geometry to one C(20) atom. Linkers: 12 c1cn(Cc2ccc(Cn3ccnc3)cc2)cn1. Metal clusters: 4 [Co]. The MOF has largest included sphere 4.23 A, density 1.11 g/cm3, surface area 5148.85 m2/g, accessible volume 0.40 cm3/g
KIYQIU_clean
ZnC7NH3O4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one N(2), one O(2), one O(3), one O(7), and one O(8) atom to form corner-sharing ZnNO4 trigonal bipyramids. The Zn(1)-N(2) bond length is 2.08 Å. The Zn(1)-O(2) bond length is 2.26 Å. The Zn(1)-O(3) bond length is 2.11 Å. The Zn(1)-O(7) bond length is 2.14 Å. The Zn(1)-O(8) bond length is 1.88 Å. In the second Zn site, Zn(2) is bonded to one N(1), one O(1), one O(4), one O(5), and one O(7) atom to form corner-sharing ZnNO4 square pyramids. The Zn(2)-N(1) bond length is 2.14 Å. The Zn(2)-O(1) bond length is 2.03 Å. The Zn(2)-O(4) bond length is 2.15 Å. The Zn(2)-O(5) bond length is 1.92 Å. The Zn(2)-O(7) bond length is 2.11 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a single-bond geometry to one C(5) and one H(2) atom. The C(1)-C(5) bond length is 1.34 Å. The C(1)-H(2) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(10) and one H(1) atom. The C(2)-C(10) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(6), one O(2), and one O(4) atom. The C(3)-C(6) bond length is 1.48 Å. The C(3)-O(2) bond length is 1.26 Å. The C(3)-O(4) bond length is 1.22 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(1), and one H(3) atom. The C(4)-C(10) bond length is 1.38 Å. The C(4)-N(1) bond length is 1.38 Å. The C(4)-H(3) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(1), one C(12), and one N(1) atom. The C(5)-C(12) bond length is 1.53 Å. The C(5)-N(1) bond length is 1.35 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(3), one C(8), and one C(9) atom. The C(6)-C(8) bond length is 1.40 Å. The C(6)-C(9) bond length is 1.36 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(14) and one H(5) atom. The C(7)-C(14) bond length is 1.37 Å. The C(7)-H(5) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(6), one N(2), and one H(6) atom. The C(8)-N(2) bond length is 1.29 Å. The C(8)-H(6) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(6) and one H(4) atom. The C(9)-H(4) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(2), and one C(4) atom. The C(10)-C(11) bond length is 1.48 Å. In the eleventh C site, C(11) is bonded in a bent 120 degrees geometry to one C(10), one O(5), and one O(8) atom. The C(11)-O(5) bond length is 1.24 Å. The C(11)-O(8) bond length is 1.28 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(6), and one O(7) atom. The C(12)-O(6) bond length is 1.25 Å. The C(12)-O(7) bond length is 1.26 Å. In the thirteenth C site, C(13) is bonded in a bent 120 degrees geometry to one C(14), one O(1), and one O(3) atom. The C(13)-C(14) bond length is 1.49 Å. The C(13)-O(1) bond length is 1.22 Å. The C(13)-O(3) bond length is 1.27 Å. In the fourteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(13), one C(7), and one N(2) atom. The C(14)-N(2) bond length is 1.36 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(2), one C(4), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(1), one C(14), and one C(8) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(13) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(13) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(11) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(12) atom. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Zn(1), one Zn(2), and one C(12) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(11) atom. Linkers: 8 [O]C(=O)c1ccc(C([O])=O)nc1. Metal clusters: 8 [Zn]. The MOF has largest included sphere 5.86 A, density 1.28 g/cm3, surface area 3451.53 m2/g, accessible volume 0.37 cm3/g
UMOBEF02_clean
Cu(OOCC6H4COO)C13H9O is Indium-derived structured and crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of nine C13H9O clusters and nine Cu(OOCC6H4COO) clusters. In each C13H9O cluster, there are eight inequivalent C sites. In the first C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(4) bond length is 1.34 Å. The C(5)-C(6) bond length is 1.39 Å. The C(5)-C(8) bond length is 1.49 Å. In the second C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the third C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(5), and one C(9) atom. The C(8)-C(11) bond length is 1.38 Å. The C(8)-C(9) bond length is 1.39 Å. In the fourth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one H(5) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-H(5) bond length is 0.93 Å. In the fifth C site, C(10) is bonded in a trigonal planar geometry to one C(10) and two equivalent C(9) atoms. The C(10)-C(10) bond length is 1.49 Å. In the sixth C site, C(11) is bonded in a single-bond geometry to two equivalent C(8) and one O(3) atom. The C(11)-O(3) bond length is 1.44 Å. In the seventh C site, C(12) is bonded in a tetrahedral geometry to three equivalent H(6,7) and one O(3) atom. All C(12)-H(6,7) bond lengths are 0.96 Å. The C(12)-O(3) bond length is 1.36 Å. In the eighth C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. There are four inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(6,7) is bonded in a single-bond geometry to one C(12) atom. O(3) is bonded in a water-like geometry to one C(11) and one C(12) atom. In each Cu(OOCC6H4COO) cluster, Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.95 Å. Both Cu(1)-O(2) bond lengths are 1.94 Å. There are four inequivalent C sites. In the first C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(7)-C(2) bond length is 1.36 Å. The C(7)-H(4) bond length is 0.93 Å. In the second C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.23 Å. The C(1)-O(2) bond length is 1.23 Å. In the third C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.39 Å. In the fourth C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(7) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. Linkers: 9 COc1c(-c2ccc(C([O])=O)cc2)cc(-c2cc(-c3ccc(C([O])=O)cc3)c(OC)c(-c3ccc(C([O])=O)cc3)c2)cc1-c1ccc(C([O])=O)cc1. Metal clusters: 9 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: nbo. The MOF has largest included sphere 11.74 A, density 0.51 g/cm3, surface area 4357.20 m2/g, accessible volume 1.52 cm3/g
ECODEG_clean
CdC12H8(NO2)2 is Indium-like structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight CdC12H8(NO2)2 clusters. Cd(1) is bonded in a pentagonal pyramidal geometry to one N(1), one N(2), one O(1), one O(2), one O(3), and one O(4) atom. The Cd(1)-N(1) bond length is 2.33 Å. The Cd(1)-N(2) bond length is 2.38 Å. The Cd(1)-O(1) bond length is 2.51 Å. The Cd(1)-O(2) bond length is 2.32 Å. The Cd(1)-O(3) bond length is 2.39 Å. The Cd(1)-O(4) bond length is 2.42 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a single-bond geometry to one C(3) and one H(2) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-C(6) bond length is 1.51 Å. In the fourth C site, C(4) is bonded in a single-bond geometry to one C(3) and one H(3) atom. The C(4)-H(3) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a 2-coordinate geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.35 Å. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(6)-O(1) bond length is 1.25 Å. The C(6)-O(2) bond length is 1.26 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(5) atom. The C(7)-N(2) bond length is 1.33 Å. The C(7)-H(5) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(6) atom. The C(8)-C(9) bond length is 1.37 Å. The C(8)-H(6) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(8) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(12) bond length is 1.50 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(7) atom. The C(10)-H(7) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(8) atom. The C(11)-N(2) bond length is 1.33 Å. The C(11)-H(8) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(3), and one O(4) atom. The C(12)-O(3) bond length is 1.25 Å. The C(12)-O(4) bond length is 1.24 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cd(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cd(1), one C(11), and one C(7) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(11) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cd(1) and one C(6) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(6) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(12) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cd(1) and one C(12) atom. Linkers: 16 [O]C(=O)c1ccncc1. Metal clusters: 8 [C]1O[Cd]2(O1)O[C]O2. The MOF has largest included sphere 5.34 A, density 1.35 g/cm3, surface area 3691.50 m2/g, accessible volume 0.27 cm3/g
BEYSEF_clean
CoC6N5H4O2CH2CH3 crystallizes in the tetragonal I4_1/a space group. The structure consists of sixteen 02329_fluka molecules and sixteen 02329_fluka molecules inside a CoC6N5H4O2 framework. In the CoC6N5H4O2 framework, Co(1) is bonded in a square pyramidal geometry to one N(1), one N(4), one N(5), one O(1), and one O(2) atom. The Co(1)-N(1) bond length is 2.06 Å. The Co(1)-N(4) bond length is 2.07 Å. The Co(1)-N(5) bond length is 2.11 Å. The Co(1)-O(1) bond length is 2.05 Å. The Co(1)-O(2) bond length is 2.03 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(4), and one H(1) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-N(4) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3), one C(7), and one N(1) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(7) bond length is 1.38 Å. The C(2)-N(1) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one N(2), and one N(3) atom. The C(3)-N(2) bond length is 1.34 Å. The C(3)-N(3) bond length is 1.36 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(4)-O(1) bond length is 1.25 Å. The C(4)-O(2) bond length is 1.26 Å. In the fifth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(2), one N(4), and one N(5) atom. The C(7)-N(4) bond length is 1.36 Å. The C(7)-N(5) bond length is 1.36 Å. In the sixth C site, C(8) is bonded in a trigonal planar geometry to one N(3), one N(5), and one H(7) atom. The C(8)-N(3) bond length is 1.32 Å. The C(8)-N(5) bond length is 1.33 Å. The C(8)-H(7) bond length is 0.93 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Co(1), one C(1), and one C(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(3), one H(8), and one H(9) atom. The N(2)-H(8) bond length is 0.86 Å. The N(2)-H(9) bond length is 0.86 Å. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one C(3) and one C(8) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Co(1), one C(1), and one C(7) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Co(1), one C(7), and one C(8) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(7) is bonded in a single-bond geometry to one C(8) atom. In the third H site, H(8) is bonded in a single-bond geometry to one N(2) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one N(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(4) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(1) and one C(4) atom. Linkers: 2 NC1=C2N=CN=C2[N]C=N1 ,2 NC1=NC=[N]=C2[C]1N=C[N]2 ,2 NC1=NC=NC2=NC=N[C]12. Metal clusters: 8 [Co]. The MOF has largest included sphere 5.62 A, density 1.18 g/cm3, surface area 4011.94 m2/g, accessible volume 0.47 cm3/g
EBEXEQ_clean
GdH3(C3O2)3 crystallizes in the tetragonal P4_3 space group. Gd(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. The Gd(1)-O(1) bond length is 2.32 Å. The Gd(1)-O(2) bond length is 2.33 Å. The Gd(1)-O(3) bond length is 2.38 Å. The Gd(1)-O(5) bond length is 2.29 Å. The Gd(1)-O(6) bond length is 2.40 Å. There is one shorter (2.53 Å) and one longer (2.74 Å) Gd(1)-O(4) bond length. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(1)-C(4) bond length is 1.52 Å. The C(1)-O(1) bond length is 1.23 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(2)-C(6) bond length is 1.48 Å. The C(2)-O(3) bond length is 1.31 Å. The C(2)-O(4) bond length is 1.27 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(8), one O(5), and one O(6) atom. The C(3)-C(8) bond length is 1.50 Å. The C(3)-O(5) bond length is 1.26 Å. The C(3)-O(6) bond length is 1.24 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.41 Å. The C(4)-C(9) bond length is 1.37 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(1) atom. The C(5)-C(6) bond length is 1.41 Å. The C(5)-H(1) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(2), one C(5), and one C(7) atom. The C(6)-C(7) bond length is 1.42 Å. In the seventh C site, C(7) is bonded in a single-bond geometry to one C(6), one C(8), and one H(2) atom. The C(7)-C(8) bond length is 1.35 Å. The C(7)-H(2) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(3), one C(7), and one C(9) atom. The C(8)-C(9) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(4), one C(8), and one H(3) atom. The C(9)-H(3) bond length is 0.95 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(9) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Gd(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Gd(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Gd(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Gd(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Gd(1) and one C(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Gd(1) and one C(3) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 [Gd]. The MOF has largest included sphere 7.05 A, density 1.62 g/cm3, surface area 2214.78 m2/g, accessible volume 0.33 cm3/g
KIDXUR_clean
Na2Zn5C40H20S4(N3O7)4 crystallizes in the triclinic P-1 space group. Na(1) is bonded to one O(10), one O(13), one O(4), one O(6), and one O(7) atom to form distorted NaO5 square pyramids that share an edgeedge with one Zn(1)N2O2 tetrahedra. The Na(1)-O(10) bond length is 2.37 Å. The Na(1)-O(13) bond length is 2.35 Å. The Na(1)-O(4) bond length is 2.43 Å. The Na(1)-O(6) bond length is 2.53 Å. The Na(1)-O(7) bond length is 2.45 Å. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one N(1), one N(4), one O(10), and one O(4) atom to form ZnN2O2 tetrahedra that share an edgeedge with one Na(1)O5 square pyramid. The Zn(1)-N(1) bond length is 1.99 Å. The Zn(1)-N(4) bond length is 2.01 Å. The Zn(1)-O(10) bond length is 1.98 Å. The Zn(1)-O(4) bond length is 2.00 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one N(3), one N(5), one O(2), and one O(9) atom. The Zn(2)-N(3) bond length is 1.98 Å. The Zn(2)-N(5) bond length is 2.00 Å. The Zn(2)-O(2) bond length is 1.97 Å. The Zn(2)-O(9) bond length is 1.90 Å. In the third Zn site, Zn(3) is bonded in an octahedral geometry to two equivalent N(2), two equivalent N(6), and two equivalent O(1) atoms. Both Zn(3)-N(2) bond lengths are 2.13 Å. Both Zn(3)-N(6) bond lengths are 2.11 Å. Both Zn(3)-O(1) bond lengths are 2.13 Å. There are twenty inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(1) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-N(2) bond length is 1.32 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(2) atom. The C(2)-N(1) bond length is 1.35 Å. The C(2)-N(3) bond length is 1.32 Å. The C(2)-H(2) bond length is 0.95 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(4), one N(5), and one H(3) atom. The C(3)-N(4) bond length is 1.34 Å. The C(3)-N(5) bond length is 1.33 Å. The C(3)-H(3) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(4), one N(6), and one H(4) atom. The C(4)-N(4) bond length is 1.34 Å. The C(4)-N(6) bond length is 1.32 Å. The C(4)-H(4) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(10), one C(6), and one S(1) atom. The C(5)-C(10) bond length is 1.39 Å. The C(5)-C(6) bond length is 1.39 Å. The C(5)-S(1) bond length is 1.76 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5), one C(7), and one H(5) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-H(5) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(11), one C(6), and one C(8) atom. The C(7)-C(11) bond length is 1.51 Å. The C(7)-C(8) bond length is 1.39 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7), one C(9), and one H(6) atom. The C(8)-C(9) bond length is 1.41 Å. The C(8)-H(6) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(8) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-C(12) bond length is 1.49 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(5), one C(9), and one H(7) atom. The C(10)-H(7) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(1), and one O(2) atom. The C(11)-O(1) bond length is 1.24 Å. The C(11)-O(2) bond length is 1.26 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(3), and one O(4) atom. The C(12)-O(3) bond length is 1.25 Å. The C(12)-O(4) bond length is 1.28 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(14), one C(18), and one S(2) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-C(18) bond length is 1.37 Å. The C(13)-S(2) bond length is 1.78 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(15), and one H(8) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-H(8) bond length is 0.95 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(19) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-C(19) bond length is 1.50 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(15), one C(17), and one H(9) atom. The C(16)-C(17) bond length is 1.38 Å. The C(16)-H(9) bond length is 0.95 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(20) atom. The C(17)-C(18) bond length is 1.40 Å. The C(17)-C(20) bond length is 1.49 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(13), one C(17), and one H(10) atom. The C(18)-H(10) bond length is 0.95 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(8), and one O(9) atom. The C(19)-O(8) bond length is 1.22 Å. The C(19)-O(9) bond length is 1.25 Å. In the twentieth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(10), and one O(11) atom. The C(20)-O(10) bond length is 1.27 Å. The C(20)-O(11) bond length is 1.25 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(2) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Zn(3), one C(1), and one N(3) atom. The N(2)-N(3) bond length is 1.36 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Zn(2), one C(2), and one N(2) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Zn(1), one C(3), and one C(4) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Zn(2), one C(3), and one N(6) atom. The N(5)-N(6) bond length is 1.36 Å. In the sixth N site, N(6) is bonded in a 3-coordinate geometry to one Zn(3), one C(4), and one N(5) atom. There are ten inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(16) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(18) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one C(5), one O(5), one O(6), and one O(7) atom. The S(1)-O(5) bond length is 1.47 Å. The S(1)-O(6) bond length is 1.46 Å. The S(1)-O(7) bond length is 1.45 Å. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one C(13), one O(12), one O(13), and one O(14) atom. The S(2)-O(12) bond length is 1.44 Å. The S(2)-O(13) bond length is 1.43 Å. The S(2)-O(14) bond length is 1.46 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zn(3) and one C(11) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(11) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(12) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Zn(1), and one C(12) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one S(1) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Na(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Na(1) and one S(1) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(19) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(19) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(1), one Zn(1), and one C(20) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one C(20) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one S(2) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Na(1) and one S(2) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one S(2) atom. Linkers: 2 [O]C(=O)c1cc(C([O])=O)cc(S([O])([O])[O])c1 ,2 [N]1=CN=NC=1 ,2 C1=NC=N[N]1 ,2 [O]C(=O)c1cc([S]=O)cc(C([O])=O)c1. Metal clusters: 2 O=S(=O)=O.O=[C]O[Zn]O[C]=O.[O][S@@](=O)O[Na] ,1 O=[C]O[Zn@]12N=N[Zn]34(N=N1)(N=N[Zn@@](O[C]=O)(N=N3)O[C]O4)O[C]O2. The MOF has largest included sphere 4.23 A, density 1.40 g/cm3, surface area 3618.14 m2/g, accessible volume 0.33 cm3/g
QOFCOF_clean
Ag2H18(C8N3)3(C4NH2)3 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight Ag2H18(C8N3)3 clusters and eight C4NH2 clusters. In each Ag2H18(C8N3)3 cluster, there are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(8) atom. The Ag(1)-N(1) bond length is 2.30 Å. The Ag(1)-N(2) bond length is 2.26 Å. The Ag(1)-N(8) bond length is 2.30 Å. In the second Ag site, Ag(2) is bonded in a trigonal planar geometry to one N(3), one N(7), and one N(9) atom. The Ag(2)-N(3) bond length is 2.30 Å. The Ag(2)-N(7) bond length is 2.33 Å. The Ag(2)-N(9) bond length is 2.26 Å. There are twenty-four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(1) atom. The C(1)-N(9) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(22), one C(8), and one H(2) atom. The C(2)-C(22) bond length is 1.39 Å. The C(2)-C(8) bond length is 1.38 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(4) is bonded in a distorted trigonal planar geometry to one C(8), one N(4), and one N(5) atom. The C(4)-C(8) bond length is 1.49 Å. The C(4)-N(4) bond length is 1.34 Å. The C(4)-N(5) bond length is 1.33 Å. In the fourth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(3) atom. The C(5)-N(1) bond length is 1.35 Å. The C(5)-H(3) bond length is 0.93 Å. In the fifth C site, C(8) is bonded in a trigonal planar geometry to one C(10), one C(2), and one C(4) atom. The C(8)-C(10) bond length is 1.39 Å. In the sixth C site, C(10) is bonded in a distorted single-bond geometry to one C(15), one C(8), and one H(6) atom. The C(10)-C(15) bond length is 1.37 Å. The C(10)-H(6) bond length is 0.93 Å. In the seventh C site, C(11) is bonded in a trigonal planar geometry to one C(13), one C(26), and one C(32) atom. The C(11)-C(13) bond length is 1.48 Å. The C(11)-C(26) bond length is 1.38 Å. The C(11)-C(32) bond length is 1.39 Å. In the eighth C site, C(12) is bonded in a distorted single-bond geometry to one C(33) and one H(7) atom. The C(12)-C(33) bond length is 1.38 Å. The C(12)-H(7) bond length is 0.93 Å. In the ninth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(11), one N(5), and one N(6) atom. The C(13)-N(5) bond length is 1.34 Å. The C(13)-N(6) bond length is 1.34 Å. In the tenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(8,24) atom. The C(14)-N(7) bond length is 1.34 Å. The C(14)-H(8,24) bond length is 0.93 Å. In the eleventh C site, C(15) is bonded in a distorted trigonal planar geometry to one C(10), one N(2), and one H(9) atom. The C(15)-N(2) bond length is 1.34 Å. The C(15)-H(9) bond length is 0.93 Å. In the twelfth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(33), one N(4), and one N(6) atom. The C(16)-C(33) bond length is 1.49 Å. The C(16)-N(4) bond length is 1.34 Å. The C(16)-N(6) bond length is 1.33 Å. In the thirteenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(10) atom. The C(17)-N(8) bond length is 1.35 Å. The C(17)-H(10) bond length is 0.93 Å. In the fourteenth C site, C(22) is bonded in a distorted trigonal planar geometry to one C(2), one N(2), and one H(12) atom. The C(22)-N(2) bond length is 1.33 Å. The C(22)-H(12) bond length is 0.93 Å. In the fifteenth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(13) atom. The C(23)-N(8) bond length is 1.34 Å. The C(23)-H(13) bond length is 0.93 Å. In the sixteenth C site, C(24) is bonded in a distorted single-bond geometry to one C(33) and one H(14) atom. The C(24)-C(33) bond length is 1.41 Å. The C(24)-H(14) bond length is 0.93 Å. In the seventeenth C site, C(26) is bonded in a distorted single-bond geometry to one C(11), one C(28), and one H(16) atom. The C(26)-C(28) bond length is 1.38 Å. The C(26)-H(16) bond length is 0.93 Å. In the eighteenth C site, C(28) is bonded in a distorted trigonal planar geometry to one C(26), one N(3), and one H(17) atom. The C(28)-N(3) bond length is 1.35 Å. The C(28)-H(17) bond length is 0.93 Å. In the nineteenth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(19) atom. The C(30)-N(1) bond length is 1.33 Å. The C(30)-H(19) bond length is 0.93 Å. In the twentieth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(20) atom. The C(31)-N(9) bond length is 1.34 Å. The C(31)-H(20) bond length is 0.93 Å. In the twenty-first C site, C(32) is bonded in a distorted single-bond geometry to one C(11) and one H(21) atom. The C(32)-H(21) bond length is 0.93 Å. In the twenty-second C site, C(33) is bonded in a trigonal planar geometry to one C(12), one C(16), and one C(24) atom. In the twenty-third C site, C(35) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(23) atom. The C(35)-N(3) bond length is 1.34 Å. The C(35)-H(23) bond length is 0.93 Å. In the twenty-fourth C site, C(36) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(8,24) atom. The C(36)-N(7) bond length is 1.35 Å. The C(36)-H(8,24) bond length is 0.93 Å. There are nine inequivalent N sites. In the first N site, N(8) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(17), and one C(23) atom. In the second N site, N(9) is bonded in a trigonal planar geometry to one Ag(2), one C(1), and one C(31) atom. In the third N site, N(2) is bonded in a trigonal planar geometry to one Ag(1), one C(15), and one C(22) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one C(16) and one C(4) atom. In the fifth N site, N(5) is bonded in a bent 120 degrees geometry to one C(13) and one C(4) atom. In the sixth N site, N(6) is bonded in a bent 120 degrees geometry to one C(13) and one C(16) atom. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(14), and one C(36) atom. In the eighth N site, N(3) is bonded in a trigonal planar geometry to one Ag(2), one C(28), and one C(35) atom. In the ninth N site, N(1) is bonded in a trigonal planar geometry to one Ag(1), one C(30), and one C(5) atom. There are seventeen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(8,24) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(17) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(22) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(23) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(24) atom. In the twelfth H site, H(16) is bonded in a single-bond geometry to one C(26) atom. In the thirteenth H site, H(17) is bonded in a single-bond geometry to one C(28) atom. In the fourteenth H site, H(19) is bonded in a single-bond geometry to one C(30) atom. In the fifteenth H site, H(20) is bonded in a single-bond geometry to one C(31) atom. In the sixteenth H site, H(21) is bonded in a single-bond geometry to one C(32) atom. In the seventeenth H site, H(23) is bonded in a single-bond geometry to one C(35) atom. In each C4NH2 cluster, there are twelve inequivalent C sites. In the first C site, C(3) is bonded in a distorted trigonal planar geometry to one C(18), one N(10), and one N(11) atom. The C(3)-C(18) bond length is 1.50 Å. The C(3)-N(10) bond length is 1.33 Å. The C(3)-N(11) bond length is 1.34 Å. In the second C site, C(6) is bonded in a distorted single-bond geometry to one C(27) and one H(4) atom. The C(6)-C(27) bond length is 1.40 Å. The C(6)-H(4) bond length is 0.93 Å. In the third C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(27), one N(10), and one N(12) atom. The C(7)-C(27) bond length is 1.50 Å. The C(7)-N(10) bond length is 1.34 Å. The C(7)-N(12) bond length is 1.33 Å. In the fourth C site, C(9) is bonded in a distorted single-bond geometry to one C(18) and one H(5) atom. The C(9)-C(18) bond length is 1.38 Å. The C(9)-H(5) bond length is 0.93 Å. In the fifth C site, C(18) is bonded in a trigonal planar geometry to one C(3), one C(34), and one C(9) atom. The C(18)-C(34) bond length is 1.38 Å. In the sixth C site, C(19) is bonded in a trigonal planar geometry to one C(21), one C(25), and one C(29) atom. The C(19)-C(21) bond length is 1.48 Å. The C(19)-C(25) bond length is 1.38 Å. The C(19)-C(29) bond length is 1.40 Å. In the seventh C site, C(20) is bonded in a distorted single-bond geometry to one C(27) and one H(11) atom. The C(20)-C(27) bond length is 1.38 Å. The C(20)-H(11) bond length is 0.93 Å. In the eighth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(19), one N(11), and one N(12) atom. The C(21)-N(11) bond length is 1.34 Å. The C(21)-N(12) bond length is 1.34 Å. In the ninth C site, C(25) is bonded in a distorted single-bond geometry to one C(19) and one H(15) atom. The C(25)-H(15) bond length is 0.93 Å. In the tenth C site, C(27) is bonded in a trigonal planar geometry to one C(20), one C(6), and one C(7) atom. In the eleventh C site, C(29) is bonded in a distorted single-bond geometry to one C(19) and one H(18) atom. The C(29)-H(18) bond length is 0.93 Å. In the twelfth C site, C(34) is bonded in a distorted single-bond geometry to one C(18) and one H(22) atom. The C(34)-H(22) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(10) is bonded in a bent 120 degrees geometry to one C(3) and one C(7) atom. In the second N site, N(11) is bonded in a bent 120 degrees geometry to one C(21) and one C(3) atom. In the third N site, N(12) is bonded in a bent 120 degrees geometry to one C(21) and one C(7) atom. There are six inequivalent H sites. In the first H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the third H site, H(11) is bonded in a single-bond geometry to one C(20) atom. In the fourth H site, H(15) is bonded in a single-bond geometry to one C(25) atom. In the fifth H site, H(18) is bonded in a single-bond geometry to one C(29) atom. In the sixth H site, H(22) is bonded in a single-bond geometry to one C(34) atom. Linkers: 2 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1 ,1 n1ccc(cc1)C1=NC(=[N]=C([N]1)C1=C[CH]N(C=C1)[Ag](N1[CH]C=C(C=C1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1)N1[CH]C=C(C=C1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1)c1ccncc1 ,1 n1ccc(cc1)C1=NC(=[N]=C([N]1)C1=C[CH]N(C=C1)[Ag](N1[CH]C=C(C=C1)C1=[N]=C(N=C([N]1)c1ccncc1)c1ccncc1)N1[CH]C=C(C=C1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1)c1ccncc1. Metal clusters: 6 [Ag]. The MOF has largest included sphere 7.03 A, density 1.32 g/cm3, surface area 4079.45 m2/g, accessible volume 0.31 cm3/g
DUQRUD_clean
CdC22H14(N2O)3(CH)6 crystallizes in the monoclinic C2/c space group. The structure consists of ninety-six 02329_fluka molecules inside a CdC22H14(N2O)3 framework. In the CdC22H14(N2O)3 framework, there are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a distorted pentagonal pyramidal geometry to one N(1), one N(2), one N(3), one N(4), one O(1), and one O(3) atom. The Cd(1)-N(1) bond length is 2.33 Å. The Cd(1)-N(2) bond length is 2.30 Å. The Cd(1)-N(3) bond length is 2.40 Å. The Cd(1)-N(4) bond length is 2.33 Å. The Cd(1)-O(1) bond length is 2.29 Å. The Cd(1)-O(3) bond length is 2.25 Å. In the second Cd site, Cd(2) is bonded in a distorted octahedral geometry to one N(10), one N(12), one N(5), one N(6), one O(2), and one O(5) atom. The Cd(2)-N(10) bond length is 2.37 Å. The Cd(2)-N(12) bond length is 2.43 Å. The Cd(2)-N(5) bond length is 2.33 Å. The Cd(2)-N(6) bond length is 2.38 Å. The Cd(2)-O(2) bond length is 2.21 Å. The Cd(2)-O(5) bond length is 2.27 Å. There are forty-four inequivalent C sites. In the first C site, C(1) is bonded in a 3-coordinate geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-N(1) bond length is 1.32 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(2) atom. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(4) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(4) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one N(1) atom. The C(5)-C(6) bond length is 1.46 Å. The C(5)-N(1) bond length is 1.37 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one N(2) atom. The C(6)-N(2) bond length is 1.33 Å. In the sixth C site, C(7) is bonded in a distorted single-bond geometry to one C(8) and one H(5) atom. The C(7)-C(8) bond length is 1.37 Å. The C(7)-H(5) bond length is 0.93 Å. In the seventh C site, C(8) is bonded in a 3-coordinate geometry to one C(7), one N(7), and one H(6) atom. The C(8)-N(7) bond length is 1.36 Å. The C(8)-H(6) bond length is 0.93 Å. In the eighth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(8) atom. The C(9)-N(3) bond length is 1.32 Å. The C(9)-H(8) bond length is 0.93 Å. In the ninth C site, C(12) is bonded in a distorted single-bond geometry to one C(13) and one H(11) atom. The C(12)-C(13) bond length is 1.37 Å. The C(12)-H(11) bond length is 0.93 Å. In the tenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one C(14), and one N(3) atom. The C(13)-C(14) bond length is 1.49 Å. The C(13)-N(3) bond length is 1.35 Å. In the eleventh C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(15), and one N(4) atom. The C(14)-C(15) bond length is 1.37 Å. The C(14)-N(4) bond length is 1.35 Å. In the twelfth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(12) atom. The C(15)-H(12) bond length is 0.93 Å. In the thirteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(13) atom. The C(16)-N(8) bond length is 1.32 Å. The C(16)-H(13) bond length is 0.93 Å. In the fourteenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(1), and one O(2) atom. The C(17)-C(18) bond length is 1.51 Å. The C(17)-O(1) bond length is 1.25 Å. The C(17)-O(2) bond length is 1.24 Å. In the fifteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(24) atom. The C(18)-C(19) bond length is 1.41 Å. The C(18)-C(24) bond length is 1.40 Å. In the sixteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(24) atom. The C(19)-C(20) bond length is 1.43 Å. The C(19)-C(24) bond length is 1.45 Å. In the seventeenth C site, C(20) is bonded in a distorted single-bond geometry to one C(19) and one H(15) atom. The C(20)-H(15) bond length is 0.93 Å. In the eighteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(24) and one H(18) atom. The C(23)-C(24) bond length is 1.42 Å. The C(23)-H(18) bond length is 0.93 Å. In the nineteenth C site, C(24) is bonded in a trigonal planar geometry to one C(18), one C(19), and one C(23) atom. In the twentieth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(26), one O(3), and one O(4) atom. The C(25)-C(26) bond length is 1.52 Å. The C(25)-O(3) bond length is 1.28 Å. The C(25)-O(4) bond length is 1.22 Å. In the twenty-first C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(32) atom. The C(26)-C(27) bond length is 1.39 Å. The C(26)-C(32) bond length is 1.40 Å. In the twenty-second C site, C(27) is bonded in a trigonal planar geometry to one C(26), one C(28), and one C(32) atom. The C(27)-C(28) bond length is 1.45 Å. The C(27)-C(32) bond length is 1.44 Å. In the twenty-third C site, C(28) is bonded in a distorted single-bond geometry to one C(27) and one H(19) atom. The C(28)-H(19) bond length is 0.93 Å. In the twenty-fourth C site, C(31) is bonded in a distorted single-bond geometry to one C(32) and one H(22) atom. The C(31)-C(32) bond length is 1.40 Å. The C(31)-H(22) bond length is 0.93 Å. In the twenty-fifth C site, C(32) is bonded in a trigonal planar geometry to one C(26), one C(27), and one C(31) atom. In the twenty-sixth C site, C(33) is bonded in a distorted bent 120 degrees geometry to one C(34), one O(5), and one O(6) atom. The C(33)-C(34) bond length is 1.51 Å. The C(33)-O(5) bond length is 1.27 Å. The C(33)-O(6) bond length is 1.26 Å. In the twenty-seventh C site, C(34) is bonded in a trigonal planar geometry to one C(33), one C(35), and one C(40) atom. The C(34)-C(35) bond length is 1.43 Å. The C(34)-C(40) bond length is 1.37 Å. In the twenty-eighth C site, C(35) is bonded in a trigonal planar geometry to one C(34), one C(36), and one C(40) atom. The C(35)-C(36) bond length is 1.43 Å. The C(35)-C(40) bond length is 1.45 Å. In the twenty-ninth C site, C(36) is bonded in a distorted single-bond geometry to one C(35), one C(37), and one H(23) atom. The C(36)-C(37) bond length is 1.35 Å. The C(36)-H(23) bond length is 0.93 Å. In the thirtieth C site, C(37) is bonded in a distorted trigonal planar geometry to one C(36), one C(38), and one H(24) atom. The C(37)-C(38) bond length is 1.40 Å. The C(37)-H(24) bond length is 0.93 Å. In the thirty-first C site, C(38) is bonded in a distorted single-bond geometry to one C(37) and one H(25) atom. The C(38)-H(25) bond length is 0.93 Å. In the thirty-second C site, C(39) is bonded in a distorted single-bond geometry to one C(40) and one H(26) atom. The C(39)-C(40) bond length is 1.44 Å. The C(39)-H(26) bond length is 0.93 Å. In the thirty-third C site, C(40) is bonded in a trigonal planar geometry to one C(34), one C(35), and one C(39) atom. In the thirty-fourth C site, C(41) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(28) atom. The C(41)-N(9) bond length is 1.30 Å. The C(41)-H(28) bond length is 0.93 Å. In the thirty-fifth C site, C(43) is bonded in a distorted single-bond geometry to one C(44) and one N(5) atom. The C(43)-C(44) bond length is 1.49 Å. The C(43)-N(5) bond length is 1.33 Å. In the thirty-sixth C site, C(44) is bonded in a distorted single-bond geometry to one C(43), one C(45), and one N(6) atom. The C(44)-C(45) bond length is 1.37 Å. The C(44)-N(6) bond length is 1.32 Å. In the thirty-seventh C site, C(45) is bonded in a distorted single-bond geometry to one C(44) and one H(30) atom. The C(45)-H(30) bond length is 0.93 Å. In the thirty-eighth C site, C(48) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(33) atom. The C(48)-N(6) bond length is 1.32 Å. The C(48)-H(33) bond length is 0.93 Å. In the thirty-ninth C site, C(49) is bonded in a distorted bent 120 degrees geometry to one N(11) and one H(35) atom. The C(49)-N(11) bond length is 1.39 Å. The C(49)-H(35) bond length is 0.93 Å. In the fortieth C site, C(50) is bonded in a distorted single-bond geometry to one C(51) and one H(36) atom. The C(50)-C(51) bond length is 1.38 Å. The C(50)-H(36) bond length is 0.93 Å. In the forty-first C site, C(51) is bonded in a distorted single-bond geometry to one C(50), one C(52), and one N(10) atom. The C(51)-C(52) bond length is 1.46 Å. The C(51)-N(10) bond length is 1.39 Å. In the forty-second C site, C(52) is bonded in a distorted trigonal planar geometry to one C(51), one C(53), and one N(12) atom. The C(52)-C(53) bond length is 1.39 Å. The C(52)-N(12) bond length is 1.39 Å. In the forty-third C site, C(53) is bonded in a distorted single-bond geometry to one C(52) and one H(37) atom. The C(53)-H(37) bond length is 0.93 Å. In the forty-fourth C site, C(56) is bonded in a distorted bent 120 degrees geometry to one N(12) and one H(40) atom. The C(56)-N(12) bond length is 1.39 Å. The C(56)-H(40) bond length is 0.93 Å. There are twelve inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cd(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(6), and one N(7) atom. The N(2)-N(7) bond length is 1.32 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cd(1), one C(13), and one C(9) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(14), and one N(8) atom. The N(4)-N(8) bond length is 1.35 Å. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one Cd(2), one C(43), and one N(9) atom. The N(5)-N(9) bond length is 1.35 Å. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Cd(2), one C(44), and one C(48) atom. In the seventh N site, N(7) is bonded in a 1-coordinate geometry to one C(8), one N(2), and one H(7) atom. The N(7)-H(7) bond length is 0.86 Å. In the eighth N site, N(8) is bonded in a 2-coordinate geometry to one C(16), one N(4), and one H(14) atom. The N(8)-H(14) bond length is 0.86 Å. In the ninth N site, N(9) is bonded in a 2-coordinate geometry to one C(41), one N(5), and one H(27) atom. The N(9)-H(27) bond length is 0.86 Å. In the tenth N site, N(10) is bonded in a distorted trigonal planar geometry to one Cd(2), one C(51), and one N(11) atom. The N(10)-N(11) bond length is 1.39 Å. In the eleventh N site, N(11) is bonded in a 1-coordinate geometry to one C(49), one N(10), and one H(34) atom. The N(11)-H(34) bond length is 0.86 Å. In the twelfth N site, N(12) is bonded in a distorted trigonal planar geometry to one Cd(2), one C(52), and one C(56) atom. There are twenty-eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one N(7) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(12) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(15) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(16) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one N(8) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(20) atom. In the thirteenth H site, H(18) is bonded in a single-bond geometry to one C(23) atom. In the fourteenth H site, H(19) is bonded in a single-bond geometry to one C(28) atom. In the fifteenth H site, H(22) is bonded in a single-bond geometry to one C(31) atom. In the sixteenth H site, H(23) is bonded in a single-bond geometry to one C(36) atom. In the seventeenth H site, H(24) is bonded in a single-bond geometry to one C(37) atom. In the eighteenth H site, H(25) is bonded in a single-bond geometry to one C(38) atom. In the nineteenth H site, H(26) is bonded in a single-bond geometry to one C(39) atom. In the twentieth H site, H(27) is bonded in a single-bond geometry to one N(9) atom. In the twenty-first H site, H(28) is bonded in a single-bond geometry to one C(41) atom. In the twenty-second H site, H(30) is bonded in a single-bond geometry to one C(45) atom. In the twenty-third H site, H(33) is bonded in a single-bond geometry to one C(48) atom. In the twenty-fourth H site, H(34) is bonded in a distorted bent 150 degrees geometry to one N(11) and one H(34) atom. The H(34)-H(34) bond length is 0.73 Å. In the twenty-fifth H site, H(35) is bonded in a single-bond geometry to one C(49) atom. In the twenty-sixth H site, H(36) is bonded in a single-bond geometry to one C(50) atom. In the twenty-seventh H site, H(37) is bonded in a single-bond geometry to one C(53) atom. In the twenty-eighth H site, H(40) is bonded in a single-bond geometry to one C(56) atom. There are six inequivalent O sites. In the first O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cd(2) and one C(17) atom. In the second O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(25) atom. In the third O site, O(4) is bonded in a single-bond geometry to one C(25) atom. In the fourth O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(17) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cd(2) and one C(33) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(33) atom. Linkers: 13 [O]C(=O)c1c2ccccc2c(C([O])=O)c2ccccc12 ,1 [O][C]c1c2ccccc2c(C([O])=O)c2ccccc12. Metal clusters: 8 O=[C]O[Cd]O[C]O[Cd]O[C]=O. RCSR code: hcb. The MOF has largest included sphere 5.85 A, density 1.35 g/cm3, surface area 4456.53 m2/g, accessible volume 0.29 cm3/g
WAVQUF_clean
CoPO4 crystallizes in the orthorhombic P2_12_12_1 space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(7) atom. The Co(1)-O(1) bond length is 1.93 Å. The Co(1)-O(2) bond length is 2.00 Å. The Co(1)-O(3) bond length is 1.99 Å. The Co(1)-O(4) bond length is 2.02 Å. The Co(1)-O(7) bond length is 2.47 Å. In the second Co site, Co(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form CoO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Co(2)-O(5) bond length is 1.93 Å. The Co(2)-O(6) bond length is 1.95 Å. The Co(2)-O(7) bond length is 1.96 Å. The Co(2)-O(8) bond length is 1.96 Å. In the third Co site, Co(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form CoO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Co(3)-O(10) bond length is 1.96 Å. The Co(3)-O(11) bond length is 1.95 Å. The Co(3)-O(12) bond length is 1.97 Å. The Co(3)-O(9) bond length is 1.91 Å. In the fourth Co site, Co(4) is bonded to one O(13), one O(14), one O(15), and one O(16) atom to form distorted CoO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The Co(4)-O(13) bond length is 1.93 Å. The Co(4)-O(14) bond length is 2.00 Å. The Co(4)-O(15) bond length is 1.93 Å. The Co(4)-O(16) bond length is 1.99 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(6), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Co(3)O4 tetrahedra and corners with two equivalent Co(2)O4 tetrahedra. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(6) bond length is 1.53 Å. The P(1)-O(8) bond length is 1.54 Å. The P(1)-O(9) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(10), one O(11), one O(15), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O4 tetrahedra, a cornercorner with one Co(4)O4 tetrahedra, and corners with two equivalent Co(3)O4 tetrahedra. The P(2)-O(10) bond length is 1.53 Å. The P(2)-O(11) bond length is 1.52 Å. The P(2)-O(15) bond length is 1.53 Å. The P(2)-O(5) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(1), one O(12), one O(13), and one O(3) atom to form PO4 tetrahedra that share a cornercorner with one Co(3)O4 tetrahedra and a cornercorner with one Co(4)O4 tetrahedra. The P(3)-O(1) bond length is 1.51 Å. The P(3)-O(12) bond length is 1.55 Å. The P(3)-O(13) bond length is 1.52 Å. The P(3)-O(3) bond length is 1.51 Å. In the fourth P site, P(4) is bonded to one O(14), one O(16), one O(4), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O4 tetrahedra and corners with two equivalent Co(4)O4 tetrahedra. The P(4)-O(14) bond length is 1.52 Å. The P(4)-O(16) bond length is 1.54 Å. The P(4)-O(4) bond length is 1.53 Å. The P(4)-O(7) bond length is 1.55 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Co(1) and one P(3) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Co(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Co(1) and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Co(1), one Co(2), and one P(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Co(2) and one P(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Co(3) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Co(3) and one P(2) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Co(3) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Co(4) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Co(4) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Co(4) and one P(2) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Co(4) and one P(4) atom. Linkers: 16 [O]P([O])([O])=O. Metal clusters: 16 [Co]. The MOF has largest included sphere 3.93 A, density 2.05 g/cm3, surface area 2364.99 m2/g, accessible volume 0.19 cm3/g
ZUZZEB_clean
Yb4C57N3H37O16 is Indium-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight Yb4C57N3H37O16 clusters. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form distorted edge-sharing YbO6 pentagonal pyramids. The Yb(1)-O(2) bond length is 2.20 Å. The Yb(1)-O(3) bond length is 2.20 Å. The Yb(1)-O(4) bond length is 2.28 Å. The Yb(1)-O(6) bond length is 2.31 Å. There is one shorter (2.23 Å) and one longer (2.33 Å) Yb(1)-O(5) bond length. In the second Yb site, Yb(2) is bonded to three equivalent O(1) and three equivalent O(5) atoms to form distorted edge-sharing YbO6 pentagonal pyramids. All Yb(2)-O(1) bond lengths are 2.23 Å. All Yb(2)-O(5) bond lengths are 2.31 Å. There are nineteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.37 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(2) bond length is 1.38 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(7) bond length is 1.34 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(4)-C(5) bond length is 1.35 Å. The C(4)-H(3) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(9) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-C(9) bond length is 1.48 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(5) atom. The C(7)-H(5) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a 2-coordinate geometry to one C(9), one N(1), and one H(6) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-N(1) bond length is 1.34 Å. The C(8)-H(6) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(5), and one C(8) atom. The C(9)-C(10) bond length is 1.37 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one H(7) atom. The C(10)-C(11) bond length is 1.37 Å. The C(10)-H(7) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(17) atom. The C(11)-C(12) bond length is 1.37 Å. The C(11)-C(17) bond length is 1.49 Å. In the twelfth C site, C(12) is bonded in a 2-coordinate geometry to one C(11), one N(1), and one H(8) atom. The C(12)-N(1) bond length is 1.38 Å. The C(12)-H(8) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(3), and one O(4) atom. The C(13)-C(14) bond length is 1.53 Å. The C(13)-O(3) bond length is 1.24 Å. The C(13)-O(4) bond length is 1.25 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(19) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-C(19) bond length is 1.36 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(16), and one H(9) atom. The C(15)-C(16) bond length is 1.36 Å. The C(15)-H(9) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one C(17), and one H(10) atom. The C(16)-C(17) bond length is 1.37 Å. The C(16)-H(10) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(11), one C(16), and one C(18) atom. The C(17)-C(18) bond length is 1.36 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17), one C(19), and one H(11) atom. The C(18)-C(19) bond length is 1.41 Å. The C(18)-H(11) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(14), one C(18), and one H(12) atom. The C(19)-H(12) bond length is 0.93 Å. N(1) is bonded in a bent 120 degrees geometry to one C(12) and one C(8) atom. There are thirteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. The H(1)-O(5) bond length is 0.85 Å. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(16) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(18) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(19) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one O(6) atom. The H(13)-O(6) bond length is 0.85 Å. There are six inequivalent O sites. In the first O site, O(3) is bonded in a 2-coordinate geometry to one Yb(1) and one C(13) atom. In the second O site, O(4) is bonded in a distorted single-bond geometry to one Yb(1) and one C(13) atom. In the third O site, O(5) is bonded in a distorted single-bond geometry to one Yb(2), two equivalent Yb(1), and one H(1) atom. In the fourth O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Yb(2) and one C(1) atom. In the fifth O site, O(2) is bonded in a bent 150 degrees geometry to one Yb(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to three equivalent Yb(1) and one H(13) atom. Linkers: 24 [O]C(=O)c1ccc(-c2cncc(-c3ccc(C([O])=O)cc3)c2)cc1. Metal clusters: 8 O[Yb@]12O[C]O[Yb]3O[C]O[Yb@](O)(O[C]O1)O[C]O[Yb](O)(O)(O[C]O3)O[C]O2. RCSR code: lcy. The MOF has largest included sphere 12.38 A, density 0.90 g/cm3, surface area 3143.45 m2/g, accessible volume 0.80 cm3/g
VINHOR_clean
CrMn(CO2)6 crystallizes in the orthorhombic Fdd2 space group. Cr(1) is bonded in an octahedral geometry to one O(11), one O(12), one O(3), one O(4), one O(7), and one O(8) atom. The Cr(1)-O(11) bond length is 1.97 Å. The Cr(1)-O(12) bond length is 1.98 Å. The Cr(1)-O(3) bond length is 1.97 Å. The Cr(1)-O(4) bond length is 1.97 Å. The Cr(1)-O(7) bond length is 1.97 Å. The Cr(1)-O(8) bond length is 1.97 Å. Mn(1) is bonded in a distorted pentagonal pyramidal geometry to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(9) atom. The Mn(1)-O(1) bond length is 2.30 Å. The Mn(1)-O(10) bond length is 2.22 Å. The Mn(1)-O(2) bond length is 2.24 Å. The Mn(1)-O(5) bond length is 2.33 Å. The Mn(1)-O(6) bond length is 2.18 Å. The Mn(1)-O(9) bond length is 2.25 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(3) atom. The C(1)-O(1) bond length is 1.23 Å. The C(1)-O(3) bond length is 1.26 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(4) atom. The C(2)-O(2) bond length is 1.25 Å. The C(2)-O(4) bond length is 1.25 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(7) atom. The C(3)-O(5) bond length is 1.22 Å. The C(3)-O(7) bond length is 1.29 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(6) and one O(8) atom. The C(4)-O(6) bond length is 1.21 Å. The C(4)-O(8) bond length is 1.27 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(9) atom. The C(5)-O(11) bond length is 1.28 Å. The C(5)-O(9) bond length is 1.23 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(12) atom. The C(6)-O(10) bond length is 1.22 Å. The C(6)-O(12) bond length is 1.28 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cr(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Cr(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Mn(1) and one C(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(4) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cr(1) and one C(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Cr(1) and one C(4) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(5) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(6) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Cr(1) and one C(5) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Cr(1) and one C(6) atom. Linkers: 48 [O]C(=O)C([O])=O. Metal clusters: 16 [Mn] ,16 [Cr]. The MOF has largest included sphere 9.98 A, density 0.81 g/cm3, surface area 3282.67 m2/g, accessible volume 0.90 cm3/g
XAPCOJ05_clean
VC8H4O5 crystallizes in the tetragonal I4_122 space group. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 52°. Both V(1)-O(1) bond lengths are 2.03 Å. Both V(1)-O(2) bond lengths are 1.98 Å. Both V(1)-O(3) bond lengths are 1.95 Å. There are five inequivalent C sites. In the first C site, C(4) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(3) atom. Both C(4)-C(2) bond lengths are 1.39 Å. The C(4)-H(3) bond length is 0.93 Å. In the second C site, C(5) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(3) atoms. The C(5)-C(5) bond length is 1.54 Å. Both C(5)-C(3) bond lengths are 1.42 Å. In the third C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.23 Å. In the fourth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.43 Å. In the fifth C site, C(3) is bonded in a single-bond geometry to one C(2), one C(5), and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(3) atom. The H(2)-O(3) bond length is 0.90 Å. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one V(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one V(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent V(1) and one H(2) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(-c2cc(C([O])=O)cc(C([O])=O)c2)c1. Metal clusters: 8 [V]. The MOF has largest included sphere 7.34 A, density 1.11 g/cm3, surface area 3439.52 m2/g, accessible volume 0.47 cm3/g
FITJEY_clean
Er3C11PNH9O19 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Er sites. In the first Er site, Er(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(13), one O(14), one O(2), one O(3), one O(6), and one O(8) atom. The Er(1)-O(10) bond length is 2.38 Å. The Er(1)-O(12) bond length is 2.38 Å. The Er(1)-O(13) bond length is 2.53 Å. The Er(1)-O(14) bond length is 2.36 Å. The Er(1)-O(2) bond length is 2.39 Å. The Er(1)-O(3) bond length is 2.42 Å. The Er(1)-O(6) bond length is 2.42 Å. The Er(1)-O(8) bond length is 2.38 Å. In the second Er site, Er(2) is bonded to one O(1), one O(11), one O(19), one O(4), one O(5), one O(7), and one O(9) atom to form distorted ErO7 pentagonal bipyramids that share a cornercorner with one P(1)CO3 tetrahedra. The Er(2)-O(1) bond length is 2.33 Å. The Er(2)-O(11) bond length is 2.40 Å. The Er(2)-O(19) bond length is 2.19 Å. The Er(2)-O(4) bond length is 2.41 Å. The Er(2)-O(5) bond length is 2.38 Å. The Er(2)-O(7) bond length is 2.35 Å. The Er(2)-O(9) bond length is 2.35 Å. In the third Er site, Er(3) is bonded in a 4-coordinate geometry to one O(15), one O(16), one O(17), and one O(18) atom. The Er(3)-O(15) bond length is 2.43 Å. The Er(3)-O(16) bond length is 2.44 Å. The Er(3)-O(17) bond length is 2.18 Å. The Er(3)-O(18) bond length is 2.24 Å. There are eleven inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(2)-O(3) bond length is 1.24 Å. The C(2)-O(4) bond length is 1.26 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(3)-O(5) bond length is 1.25 Å. The C(3)-O(6) bond length is 1.25 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(4)-O(7) bond length is 1.27 Å. The C(4)-O(8) bond length is 1.24 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(12) atom. The C(5)-O(11) bond length is 1.25 Å. The C(5)-O(12) bond length is 1.26 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(9) atom. The C(6)-O(10) bond length is 1.23 Å. The C(6)-O(9) bond length is 1.26 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(13) and one O(14) atom. The C(7)-O(13) bond length is 1.24 Å. The C(7)-O(14) bond length is 1.26 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(15) and one O(16) atom. The C(8)-O(15) bond length is 1.25 Å. The C(8)-O(16) bond length is 1.24 Å. In the ninth C site, C(9) is bonded to one P(1); one N(1); and two equivalent H(2,3) atoms to form distorted corner-sharing CPH2N tetrahedra. The C(9)-P(1) bond length is 1.84 Å. The C(9)-N(1) bond length is 1.48 Å. Both C(9)-H(2,3) bond lengths are 0.97 Å. In the tenth C site, C(10) is bonded to one N(1) and three equivalent H(4,5,6,7) atoms to form CH3N tetrahedra that share a cornercorner with one C(11)H3N tetrahedra and a cornercorner with one C(9)PH2N tetrahedra. The C(10)-N(1) bond length is 1.48 Å. All C(10)-H(4,5,6,7) bond lengths are 0.96 Å. In the eleventh C site, C(11) is bonded to one N(1); one H(4,5,6,7); one H(8); and one H(9) atom to form CH3N tetrahedra that share a cornercorner with one C(10)H3N tetrahedra and a cornercorner with one C(9)PH2N tetrahedra. The C(11)-N(1) bond length is 1.51 Å. The C(11)-H(4,5,6,7) bond length is 0.96 Å. The C(11)-H(8) bond length is 0.96 Å. The C(11)-H(9) bond length is 0.96 Å. P(1) is bonded to one C(9), one O(17), one O(18), and one O(19) atom to form PCO3 tetrahedra that share a cornercorner with one Er(2)O7 pentagonal bipyramid and a cornercorner with one N(1)HC3 tetrahedra. The P(1)-O(17) bond length is 1.50 Å. The P(1)-O(18) bond length is 1.50 Å. The P(1)-O(19) bond length is 1.50 Å. N(1) is bonded to one C(10), one C(11), one C(9), and one H(1) atom to form distorted NHC3 tetrahedra that share a cornercorner with one P(1)CO3 tetrahedra. The N(1)-H(1) bond length is 0.91 Å. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2,3) is bonded in a single-bond geometry to one C(9) atom. In the third H site, H(4,5,6,7) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(11) atom. There are nineteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Er(2) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Er(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Er(2) and one C(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Er(2) and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one C(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Er(2) and one C(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Er(1) and one C(4) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Er(2) and one C(6) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Er(1) and one C(6) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Er(2) and one C(5) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Er(1) and one C(5) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Er(1) and one C(7) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one C(7) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Er(3) and one C(8) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Er(3) and one C(8) atom. In the seventeenth O site, O(17) is bonded in a linear geometry to one Er(3) and one P(1) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one Er(3) and one P(1) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Er(2) and one P(1) atom. Linkers: 15 [O]C(=O)C([O])=O. Metal clusters: 12 [Er]. The MOF has largest included sphere 4.80 A, density 2.06 g/cm3, surface area 2456.50 m2/g, accessible volume 0.21 cm3/g
ATEZEG_clean
Yb3H20(C9O4)4(C13H8)4 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight C13H8 clusters and four Yb3H20(C9O4)4 clusters. In each C13H8 cluster, there are twenty-six inequivalent C sites. In the first C site, C(39) is bonded in a distorted single-bond geometry to one C(34) and one H(22) atom. The C(39)-C(34) bond length is 1.37 Å. The C(39)-H(22) bond length is 0.93 Å. In the second C site, C(41) is bonded in a distorted water-like geometry to one C(27), one C(28), and one H(23) atom. The C(41)-C(27) bond length is 1.37 Å. The C(41)-C(28) bond length is 1.04 Å. The C(41)-H(23) bond length is 0.93 Å. In the third C site, C(44) is bonded in a distorted single-bond geometry to one C(27) and one H(26) atom. The C(44)-C(27) bond length is 1.46 Å. The C(44)-H(26) bond length is 0.93 Å. In the fourth C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(21), and one C(6) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(21) bond length is 1.48 Å. The C(1)-C(6) bond length is 1.39 Å. In the fifth C site, C(2) is bonded in a single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.47 Å. The C(2)-H(1) bond length is 0.93 Å. In the sixth C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(7) atom. The C(3)-C(4) bond length is 1.35 Å. The C(3)-C(7) bond length is 1.52 Å. In the seventh C site, C(4) is bonded in a single-bond geometry to one C(3), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(2) bond length is 0.93 Å. In the eighth C site, C(5) is bonded in a trigonal planar geometry to one C(14), one C(4), and one C(6) atom. The C(5)-C(14) bond length is 1.52 Å. The C(5)-C(6) bond length is 1.40 Å. In the ninth C site, C(6) is bonded in a single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the tenth C site, C(7) is bonded in a trigonal planar geometry to one C(12), one C(3), and one C(8) atom. The C(7)-C(12) bond length is 1.39 Å. The C(7)-C(8) bond length is 1.39 Å. In the eleventh C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(4) atom. The C(8)-H(4) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(7) and one H(7) atom. The C(12)-H(7) bond length is 0.93 Å. In the thirteenth C site, C(14) is bonded in a trigonal planar geometry to one C(15), one C(19), and one C(5) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-C(19) bond length is 1.32 Å. In the fourteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(8) atom. The C(15)-H(8) bond length is 0.93 Å. In the fifteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(14) and one H(11) atom. The C(19)-H(11) bond length is 0.93 Å. In the sixteenth C site, C(21) is bonded in a trigonal planar geometry to one C(1), one C(22), and one C(26) atom. The C(21)-C(22) bond length is 1.41 Å. The C(21)-C(26) bond length is 1.40 Å. In the seventeenth C site, C(22) is bonded in a single-bond geometry to one C(21), one C(23), and one H(12) atom. The C(22)-C(23) bond length is 1.37 Å. The C(22)-H(12) bond length is 0.93 Å. In the eighteenth C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(34) atom. The C(23)-C(24) bond length is 1.41 Å. The C(23)-C(34) bond length is 1.46 Å. In the nineteenth C site, C(24) is bonded in a single-bond geometry to one C(23), one C(25), and one H(13) atom. The C(24)-C(25) bond length is 1.37 Å. The C(24)-H(13) bond length is 0.93 Å. In the twentieth C site, C(25) is bonded in a trigonal planar geometry to one C(24), one C(26), and one C(27) atom. The C(25)-C(26) bond length is 1.40 Å. The C(25)-C(27) bond length is 1.48 Å. In the twenty-first C site, C(26) is bonded in a single-bond geometry to one C(21), one C(25), and one H(14) atom. The C(26)-H(14) bond length is 0.93 Å. In the twenty-second C site, C(27) is bonded in a 5-coordinate geometry to one C(25), one C(28), one C(31), one C(41), and one C(44) atom. The C(27)-C(28) bond length is 1.32 Å. The C(27)-C(31) bond length is 1.42 Å. In the twenty-third C site, C(28) is bonded in a 2-coordinate geometry to one C(27), one C(41), and one H(15) atom. The C(28)-H(15) bond length is 0.93 Å. In the twenty-fourth C site, C(31) is bonded in a 1-coordinate geometry to one C(27) and one H(18) atom. The C(31)-H(18) bond length is 0.93 Å. In the twenty-fifth C site, C(34) is bonded in a trigonal planar geometry to one C(23), one C(35), and one C(39) atom. The C(34)-C(35) bond length is 1.40 Å. In the twenty-sixth C site, C(35) is bonded in a distorted single-bond geometry to one C(34) and one H(19) atom. The C(35)-H(19) bond length is 0.93 Å. There are sixteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(19) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(22) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(24) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(26) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(28) atom. In the twelfth H site, H(18) is bonded in a single-bond geometry to one C(31) atom. In the thirteenth H site, H(19) is bonded in a single-bond geometry to one C(35) atom. In the fourteenth H site, H(22) is bonded in a single-bond geometry to one C(39) atom. In the fifteenth H site, H(23) is bonded in a single-bond geometry to one C(41) atom. In the sixteenth H site, H(26) is bonded in a single-bond geometry to one C(44) atom. In each Yb3H20(C9O4)4 cluster, there are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 5-coordinate geometry to one O(1), one O(4), one O(5), one O(6), and one O(7) atom. The Yb(1)-O(1) bond length is 2.17 Å. The Yb(1)-O(4) bond length is 2.26 Å. The Yb(1)-O(5) bond length is 2.33 Å. The Yb(1)-O(6) bond length is 2.36 Å. The Yb(1)-O(7) bond length is 2.17 Å. In the second Yb site, Yb(2) is bonded in a distorted pentagonal pyramidal geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(8) atoms. Both Yb(2)-O(2) bond lengths are 2.28 Å. Both Yb(2)-O(3) bond lengths are 2.17 Å. Both Yb(2)-O(8) bond lengths are 2.28 Å. There are eighteen inequivalent C sites. In the first C site, C(37) is bonded in a trigonal planar geometry to one C(36), one C(38), and one C(40) atom. The C(37)-C(36) bond length is 1.44 Å. The C(37)-C(38) bond length is 1.37 Å. The C(37)-C(40) bond length is 1.48 Å. In the second C site, C(38) is bonded in a distorted single-bond geometry to one C(37) and one H(21) atom. The C(38)-H(21) bond length is 0.93 Å. In the third C site, C(40) is bonded in a distorted bent 120 degrees geometry to one C(37), one O(7), and one O(8) atom. The C(40)-O(7) bond length is 1.30 Å. The C(40)-O(8) bond length is 1.22 Å. In the fourth C site, C(42) is bonded in a 2-coordinate geometry to one C(29), one C(32), and one H(24) atom. The C(42)-C(29) bond length is 1.11 Å. The C(42)-C(32) bond length is 1.35 Å. The C(42)-H(24) bond length is 0.93 Å. In the fifth C site, C(43) is bonded in a 2-coordinate geometry to one C(30), one C(32), and one H(25) atom. The C(43)-C(30) bond length is 0.99 Å. The C(43)-C(32) bond length is 1.39 Å. The C(43)-H(25) bond length is 0.93 Å. In the sixth C site, C(9) is bonded in a distorted single-bond geometry to one C(10) and one H(5) atom. The C(9)-C(10) bond length is 1.36 Å. The C(9)-H(5) bond length is 0.93 Å. In the seventh C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(9) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-C(13) bond length is 1.51 Å. In the eighth C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(6) atom. The C(11)-H(6) bond length is 0.93 Å. In the ninth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(1), and one O(2) atom. The C(13)-O(1) bond length is 1.32 Å. The C(13)-O(2) bond length is 1.15 Å. In the tenth C site, C(16) is bonded in a distorted single-bond geometry to one C(17) and one H(9) atom. The C(16)-C(17) bond length is 1.33 Å. The C(16)-H(9) bond length is 0.93 Å. In the eleventh C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(20) atom. The C(17)-C(18) bond length is 1.45 Å. The C(17)-C(20) bond length is 1.49 Å. In the twelfth C site, C(18) is bonded in a distorted single-bond geometry to one C(17) and one H(10) atom. The C(18)-H(10) bond length is 0.93 Å. In the thirteenth C site, C(20) is bonded in a bent 120 degrees geometry to one C(17), one O(3), and one O(4) atom. The C(20)-O(3) bond length is 1.31 Å. The C(20)-O(4) bond length is 1.20 Å. In the fourteenth C site, C(29) is bonded in a distorted water-like geometry to one C(32), one C(42), and one H(16) atom. The C(29)-C(32) bond length is 1.41 Å. The C(29)-H(16) bond length is 0.93 Å. In the fifteenth C site, C(30) is bonded in a distorted water-like geometry to one C(32), one C(43), and one H(17) atom. The C(30)-C(32) bond length is 1.34 Å. The C(30)-H(17) bond length is 0.93 Å. In the sixteenth C site, C(32) is bonded in a 5-coordinate geometry to one C(29), one C(30), one C(33), one C(42), and one C(43) atom. The C(32)-C(33) bond length is 1.51 Å. In the seventeenth C site, C(33) is bonded in a distorted trigonal planar geometry to one C(32), one O(5), and one O(6) atom. The C(33)-O(5) bond length is 1.24 Å. The C(33)-O(6) bond length is 1.25 Å. In the eighteenth C site, C(36) is bonded in a distorted single-bond geometry to one C(37) and one H(20) atom. The C(36)-H(20) bond length is 0.93 Å. There are ten inequivalent H sites. In the first H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the second H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the third H site, H(9) is bonded in a single-bond geometry to one C(16) atom. In the fourth H site, H(10) is bonded in a single-bond geometry to one C(18) atom. In the fifth H site, H(16) is bonded in a single-bond geometry to one C(29) atom. In the sixth H site, H(17) is bonded in a single-bond geometry to one C(30) atom. In the seventh H site, H(20) is bonded in a single-bond geometry to one C(36) atom. In the eighth H site, H(21) is bonded in a single-bond geometry to one C(38) atom. In the ninth H site, H(24) is bonded in a single-bond geometry to one C(42) atom. In the tenth H site, H(25) is bonded in a single-bond geometry to one C(43) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Yb(1) and one C(13) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Yb(2) and one C(13) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Yb(2) and one C(20) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Yb(1) and one C(20) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Yb(1) and one C(33) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Yb(1) and one C(33) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Yb(1) and one C(40) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Yb(2) and one C(40) atom. Linkers: 4 [C]1[C@@H]2[CH][C@H]3[C@@H]2[C@@]32[C@@H]3[C@H]2[CH][C@H]13.[O]C(=O)c1ccc(-c2c[c]cc(-c3cc(-c4ccc(C([O])=O)cc4)cc(-c4ccc(C([O])=O)cc4)c3)c2)cc1.[O][C]=O ,4 [C]1[C@@H]2[CH][C@H]3[C@@H]2[C@]32[C@@H]3[C@H]2[CH][C@H]13.[O]C(=O)c1ccc(-c2c[c]cc(-c3cc(-c4ccc(C([O])=O)cc4)cc(-c4ccc(C([O])=O)cc4)c3)c2)cc1.[O][C]=O. Metal clusters: 4 [C]1O[Yb]23(O1)O[C]O[Yb]14(O[C]O2)(O[C]O3)O[C]O[Yb]2(O[C]O2)(O[C]O1)O[C]O4. RCSR code: flu. The MOF has largest included sphere 10.14 A, density 0.78 g/cm3, surface area 3633.08 m2/g, accessible volume 0.92 cm3/g
WEYQAU07_clean
MnH3(C3O2)3 crystallizes in the orthorhombic Pbca space group. Mn(1) is bonded in a distorted pentagonal pyramidal geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Mn(1)-O(1) bond length is 2.14 Å. The Mn(1)-O(2) bond length is 2.12 Å. The Mn(1)-O(3) bond length is 2.23 Å. The Mn(1)-O(4) bond length is 2.29 Å. The Mn(1)-O(5) bond length is 2.20 Å. The Mn(1)-O(6) bond length is 2.36 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(5), and one O(6) atom. The C(1)-C(4) bond length is 1.52 Å. The C(1)-O(5) bond length is 1.22 Å. The C(1)-O(6) bond length is 1.24 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(6), one C(8), and one H(1) atom. The C(2)-C(6) bond length is 1.39 Å. The C(2)-C(8) bond length is 1.38 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(3)-C(6) bond length is 1.52 Å. The C(3)-O(3) bond length is 1.22 Å. The C(3)-O(4) bond length is 1.26 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(7) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(7) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(8), and one H(2) atom. The C(5)-C(8) bond length is 1.40 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(7) atom. The C(6)-C(7) bond length is 1.38 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(2), one C(5), and one C(9) atom. The C(8)-C(9) bond length is 1.50 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(8), one O(1), and one O(2) atom. The C(9)-O(1) bond length is 1.26 Å. The C(9)-O(2) bond length is 1.26 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(9) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(9) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Mn(1) and one C(3) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Mn(1) and one C(3) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Mn(1) and one C(1) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Mn(1) and one C(1) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 [C]1O[Mn]23(O1)(O[C]O2)O[C]O[Mn]12(O[C]O1)(O[C]O2)O[C]O3. RCSR code: pyr. The MOF has largest included sphere 4.55 A, density 1.13 g/cm3, surface area 3855.53 m2/g, accessible volume 0.54 cm3/g
SEHTAB_clean
YbH3(C3O2)3 crystallizes in the monoclinic P2_1/c space group. Yb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Yb(1)-O(1) bond length is 2.36 Å. The Yb(1)-O(2) bond length is 2.43 Å. The Yb(1)-O(3) bond length is 2.37 Å. The Yb(1)-O(4) bond length is 2.38 Å. The Yb(1)-O(5) bond length is 2.20 Å. The Yb(1)-O(6) bond length is 2.27 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(7) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(8) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-C(8) bond length is 1.50 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(9) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-C(9) bond length is 1.51 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.27 Å. The C(8)-O(4) bond length is 1.25 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.25 Å. The C(9)-O(6) bond length is 1.25 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Yb(1) and one C(1) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Yb(1) and one C(1) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Yb(1) and one C(8) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Yb(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Yb(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Yb(1) and one C(9) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 2 [C]1O[Yb]23(O1)(O[C]O2)O[C]O[Yb]12(O[C]O1)(O[C]O2)O[C]O3. RCSR code: rtl. The MOF has largest included sphere 5.42 A, density 1.41 g/cm3, surface area 2698.96 m2/g, accessible volume 0.45 cm3/g
TANFEV_clean
Mo4Co3(PO7)4 crystallizes in the tetragonal I4_1/a space group. Mo(1) is bonded to one O(1), one O(3), one O(4), one O(7), and two equivalent O(2) atoms to form distorted MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-43°. The Mo(1)-O(1) bond length is 1.75 Å. The Mo(1)-O(3) bond length is 1.75 Å. The Mo(1)-O(4) bond length is 2.09 Å. The Mo(1)-O(7) bond length is 2.13 Å. There is one shorter (1.79 Å) and one longer (2.20 Å) Mo(1)-O(2) bond length. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with four equivalent Mo(1)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-43°. Both Co(1)-O(1) bond lengths are 2.09 Å. Both Co(1)-O(3) bond lengths are 2.07 Å. Both Co(1)-O(6) bond lengths are 2.08 Å. In the second Co site, Co(2) is bonded to four equivalent O(5) atoms to form CoO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. All Co(2)-O(5) bond lengths are 1.92 Å. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mo(1)O6 octahedra, and a cornercorner with one Co(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-56°. The P(1)-O(4) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.51 Å. The P(1)-O(6) bond length is 1.53 Å. The P(1)-O(7) bond length is 1.55 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one Co(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one Co(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Co(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Co(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mo(1) and one P(1) atom. Linkers: 16 [O]P([O])([O])=O. Metal clusters: 12 [Co] ,16 [Mo]. The MOF has largest included sphere 3.99 A, density 2.39 g/cm3, surface area 1819.70 m2/g, accessible volume 0.17 cm3/g
GOYXID_clean
GdAgC14H8(NO4)2 crystallizes in the monoclinic C2/c space group. Gd(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. The Gd(1)-O(1) bond length is 2.42 Å. The Gd(1)-O(2) bond length is 2.44 Å. The Gd(1)-O(3) bond length is 2.34 Å. The Gd(1)-O(4) bond length is 2.42 Å. The Gd(1)-O(5) bond length is 2.39 Å. The Gd(1)-O(6) bond length is 2.43 Å. The Gd(1)-O(7) bond length is 2.42 Å. The Gd(1)-O(8) bond length is 2.33 Å. Ag(1) is bonded in a distorted T-shaped geometry to one N(1), one N(2), and one O(7) atom. The Ag(1)-N(1) bond length is 2.17 Å. The Ag(1)-N(2) bond length is 2.18 Å. The Ag(1)-O(7) bond length is 2.55 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(7), one C(9), and one H(4) atom. The C(1)-C(7) bond length is 1.39 Å. The C(1)-C(9) bond length is 1.39 Å. The C(1)-H(4) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(10) and one H(3) atom. The C(2)-C(10) bond length is 1.36 Å. The C(2)-H(3) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(5), and one O(8) atom. The C(3)-C(4) bond length is 1.49 Å. The C(3)-O(5) bond length is 1.25 Å. The C(3)-O(8) bond length is 1.24 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(8) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(8) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(5) atom. The C(5)-H(5) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(6) and one O(7) atom. The C(6)-O(6) bond length is 1.26 Å. The C(6)-O(7) bond length is 1.25 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(1), one C(11), and one C(14) atom. The C(7)-C(11) bond length is 1.52 Å. The C(7)-C(14) bond length is 1.37 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(2), and one H(7) atom. The C(8)-N(2) bond length is 1.34 Å. The C(8)-H(7) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(1), one N(1), and one H(8) atom. The C(9)-N(1) bond length is 1.33 Å. The C(9)-H(8) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(2), one N(2), and one H(1) atom. The C(10)-N(2) bond length is 1.34 Å. The C(10)-H(1) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(3), and one O(4) atom. The C(11)-O(3) bond length is 1.24 Å. The C(11)-O(4) bond length is 1.26 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(12)-O(1) bond length is 1.25 Å. The C(12)-O(2) bond length is 1.25 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(6) atom. The C(13)-N(1) bond length is 1.31 Å. The C(13)-H(6) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(7) and one H(2) atom. The C(14)-H(2) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ag(1), one C(13), and one C(9) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ag(1), one C(10), and one C(8) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(10) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(14) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(1) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(8) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(9) atom. There are eight inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to one Gd(1) and one C(11) atom. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(12) atom. In the third O site, O(2) is bonded in a distorted single-bond geometry to one Gd(1) and one C(12) atom. In the fourth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Gd(1) and one C(11) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Gd(1) and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Gd(1) and one C(6) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Gd(1), one Ag(1), and one C(6) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Gd(1) and one C(3) atom. Linkers: 4 [O]C(=O)C([O])=O ,4 [O]C(=O)c1cccnc1 ,4 [O]C(=O)c1ccncc1. Metal clusters: 4 [Gd] ,4 [Ag]. The MOF has largest included sphere 3.93 A, density 2.26 g/cm3, surface area 2758.10 m2/g, accessible volume 0.14 cm3/g
RAHBUZ_clean
ZnC7H6O4 crystallizes in the orthorhombic P2_12_12_1 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(3), and one O(7) atom. The Zn(1)-O(1) bond length is 1.94 Å. The Zn(1)-O(3) bond length is 1.92 Å. The Zn(1)-O(7) bond length is 1.92 Å. In the second Zn site, Zn(2) is bonded in a distorted trigonal bipyramidal geometry to one O(2), one O(4), one O(5), one O(6), and one O(8) atom. The Zn(2)-O(2) bond length is 1.98 Å. The Zn(2)-O(4) bond length is 1.95 Å. The Zn(2)-O(5) bond length is 2.03 Å. The Zn(2)-O(6) bond length is 2.23 Å. The Zn(2)-O(8) bond length is 1.97 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(1), and one O(2) atom. The C(1)-C(5) bond length is 1.52 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.27 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(2)-C(6) bond length is 1.52 Å. The C(2)-O(3) bond length is 1.27 Å. The C(2)-O(4) bond length is 1.23 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(5), and one O(6) atom. The C(3)-C(7) bond length is 1.53 Å. The C(3)-O(5) bond length is 1.26 Å. The C(3)-O(6) bond length is 1.25 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(8), one O(7), and one O(8) atom. The C(4)-C(8) bond length is 1.53 Å. The C(4)-O(7) bond length is 1.25 Å. The C(4)-O(8) bond length is 1.23 Å. In the fifth C site, C(5) is bonded to one C(1), one C(10), one C(11), and one C(9) atom to form corner-sharing CC4 tetrahedra. The C(5)-C(10) bond length is 1.53 Å. The C(5)-C(11) bond length is 1.56 Å. The C(5)-C(9) bond length is 1.53 Å. In the sixth C site, C(6) is bonded to one C(12), one C(13), one C(2), and one C(9) atom to form corner-sharing CC4 tetrahedra. The C(6)-C(12) bond length is 1.54 Å. The C(6)-C(13) bond length is 1.53 Å. The C(6)-C(9) bond length is 1.53 Å. In the seventh C site, C(7) is bonded to one C(10), one C(12), one C(14), and one C(3) atom to form corner-sharing CC4 tetrahedra. The C(7)-C(10) bond length is 1.53 Å. The C(7)-C(12) bond length is 1.53 Å. The C(7)-C(14) bond length is 1.54 Å. In the eighth C site, C(8) is bonded to one C(11), one C(13), one C(14), and one C(4) atom to form corner-sharing CC4 tetrahedra. The C(8)-C(11) bond length is 1.53 Å. The C(8)-C(13) bond length is 1.56 Å. The C(8)-C(14) bond length is 1.55 Å. In the ninth C site, C(9) is bonded in a water-like geometry to one C(5), one C(6), one H(1), and one H(2) atom. The C(9)-H(1) bond length is 0.99 Å. The C(9)-H(2) bond length is 0.99 Å. In the tenth C site, C(10) is bonded in a water-like geometry to one C(5), one C(7), one H(3), and one H(4) atom. The C(10)-H(3) bond length is 0.99 Å. The C(10)-H(4) bond length is 0.99 Å. In the eleventh C site, C(11) is bonded in a water-like geometry to one C(5); one C(8); and two equivalent H(5,6) atoms. Both C(11)-H(5,6) bond lengths are 0.99 Å. In the twelfth C site, C(12) is bonded in a water-like geometry to one C(6), one C(7), one H(7), and one H(8) atom. The C(12)-H(7) bond length is 0.99 Å. The C(12)-H(8) bond length is 0.99 Å. In the thirteenth C site, C(13) is bonded in a water-like geometry to one C(6); one C(8); and two equivalent H(9,10) atoms. Both C(13)-H(9,10) bond lengths are 0.99 Å. In the fourteenth C site, C(14) is bonded in a water-like geometry to one C(7); one C(8); and two equivalent H(11,12) atoms. Both C(14)-H(11,12) bond lengths are 0.99 Å. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(9) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(9) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(5,6) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(9,10) is bonded in a single-bond geometry to one C(13) atom. In the ninth H site, H(11,12) is bonded in a single-bond geometry to one C(14) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(2) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Zn(2) and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Zn(2) and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(4) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(4) atom. Linkers: 4 [O]C(=O)[C@]12C[C@]3(C([O])=O)C[C@](C([O])=O)(C1)C[C@](C([O])=O)(C2)C3. Metal clusters: 4 [C]1O[Zn]2O[C]O[Zn]3(O1)(O[C]O2)O[C]O3. RCSR code: sra. The MOF has largest included sphere 6.81 A, density 1.14 g/cm3, surface area 3380.84 m2/g, accessible volume 0.50 cm3/g
COTXOA_clean
CdH32(C11N3)4(CH)4 is Indium-derived structured and crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of sixteen 02329_fluka molecules and four CdH32(C11N3)4 clusters. In each CdH32(C11N3)4 cluster, Cd(1) is bonded in a distorted octahedral geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(6) atoms. Both Cd(1)-N(1) bond lengths are 2.39 Å. Both Cd(1)-N(2) bond lengths are 2.34 Å. Both Cd(1)-N(6) bond lengths are 2.43 Å. There are twenty-two inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-H(2) bond length is 0.93 Å. In the second C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-C(6) bond length is 1.48 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(4)-H(3) bond length is 0.93 Å. In the fourth C site, C(6) is bonded in a trigonal planar geometry to one C(11), one C(3), and one C(7) atom. The C(6)-C(11) bond length is 1.40 Å. The C(6)-C(7) bond length is 1.39 Å. In the fifth C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(5) atom. The C(7)-H(5) bond length is 0.93 Å. In the sixth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-H(1) bond length is 0.93 Å. In the seventh C site, C(9) is bonded in a distorted single-bond geometry to one C(10) and one H(7) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-H(7) bond length is 0.93 Å. In the eighth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(9) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-C(12) bond length is 1.49 Å. In the ninth C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(6), and one H(8) atom. The C(11)-H(8) bond length is 0.93 Å. In the tenth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(10), one N(2), and one N(4) atom. The C(12)-N(2) bond length is 1.30 Å. The C(12)-N(4) bond length is 1.35 Å. In the eleventh C site, C(13) is bonded in a distorted trigonal planar geometry to one C(14), one N(3), and one N(4) atom. The C(13)-C(14) bond length is 1.47 Å. The C(13)-N(3) bond length is 1.31 Å. The C(13)-N(4) bond length is 1.36 Å. In the twelfth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(19) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-C(19) bond length is 1.40 Å. In the thirteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(9) atom. The C(15)-H(9) bond length is 0.93 Å. In the fourteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(18) and one H(11) atom. The C(17)-C(18) bond length is 1.42 Å. The C(17)-H(11) bond length is 0.93 Å. In the fifteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(20) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-C(20) bond length is 1.47 Å. In the sixteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(14), one C(18), and one H(12) atom. The C(19)-H(12) bond length is 0.93 Å. In the seventeenth C site, C(20) is bonded in a trigonal planar geometry to one C(18), one C(21), and one C(24) atom. The C(20)-C(21) bond length is 1.40 Å. The C(20)-C(24) bond length is 1.41 Å. In the eighteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(20) and one H(13) atom. The C(21)-H(13) bond length is 0.93 Å. In the nineteenth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(14) atom. The C(22)-N(6) bond length is 1.33 Å. The C(22)-H(14) bond length is 0.93 Å. In the twentieth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(15) atom. The C(23)-N(6) bond length is 1.34 Å. The C(23)-H(15) bond length is 0.93 Å. In the twenty-first C site, C(24) is bonded in a distorted single-bond geometry to one C(20) and one H(16) atom. The C(24)-H(16) bond length is 0.93 Å. In the twenty-second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.35 Å. The C(5)-H(4) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Cd(1), one C(12), and one N(3) atom. The N(2)-N(3) bond length is 1.39 Å. In the third N site, N(3) is bonded in a distorted water-like geometry to one C(13) and one N(2) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one C(12), one C(13), and one N(5) atom. The N(4)-N(5) bond length is 1.42 Å. In the fifth N site, N(5) is bonded in a distorted L-shaped geometry to one N(4), one H(17), and one H(18) atom. The N(5)-H(17) bond length is 0.87 Å. The N(5)-H(18) bond length is 0.89 Å. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(22), and one C(23) atom. There are sixteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(19) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(21) atom. In the twelfth H site, H(14) is bonded in a single-bond geometry to one C(22) atom. In the thirteenth H site, H(15) is bonded in a single-bond geometry to one C(23) atom. In the fourteenth H site, H(16) is bonded in a single-bond geometry to one C(24) atom. In the fifteenth H site, H(17) is bonded in a single-bond geometry to one N(5) atom. In the sixteenth H site, H(18) is bonded in a single-bond geometry to one N(5) atom. Linkers: 8 Nn1c(-c2cccc(-c3ccncc3)c2)nnc1-c1cccc(-c2ccncc2)c1. Metal clusters: 4 [Cd]. The MOF has largest included sphere 5.07 A, density 1.08 g/cm3, surface area 4944.10 m2/g, accessible volume 0.39 cm3/g
MAQBEO_clean
Zn4C24H12O13(C5H6O2)6 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six C5H6O2 clusters and two Zn4C24H12O13 clusters. In each C5H6O2 cluster, there are ten inequivalent C sites. In the first C site, C(25) is bonded in a tetrahedral geometry to one H(8); two equivalent H(7,9); and one O(23) atom. The C(25)-H(8) bond length is 0.96 Å. Both C(25)-H(7,9) bond lengths are 0.96 Å. The C(25)-O(23) bond length is 1.44 Å. In the second C site, C(26) is bonded in a trigonal planar geometry to one C(24), one C(47), and one C(6) atom. The C(26)-C(24) bond length is 1.49 Å. The C(26)-C(47) bond length is 1.39 Å. The C(26)-C(6) bond length is 1.40 Å. In the third C site, C(36) is bonded in a tetrahedral geometry to three equivalent H(26,27,28) and one O(20) atom. All C(36)-H(26,27,28) bond lengths are 0.96 Å. The C(36)-O(20) bond length is 1.44 Å. In the fourth C site, C(38) is bonded in a tetrahedral geometry to one H(34); two equivalent H(32,33); and one O(9) atom. The C(38)-H(34) bond length is 0.96 Å. Both C(38)-H(32,33) bond lengths are 0.96 Å. The C(38)-O(9) bond length is 1.44 Å. In the fifth C site, C(47) is bonded in a distorted single-bond geometry to one C(26) and one O(24) atom. The C(47)-O(24) bond length is 1.36 Å. In the sixth C site, C(48) is bonded in a tetrahedral geometry to one H(42); two equivalent H(35,36,37,41,43); and one O(24) atom. The C(48)-H(42) bond length is 0.96 Å. Both C(48)-H(35,36,37,41,43) bond lengths are 0.96 Å. The C(48)-O(24) bond length is 1.43 Å. In the seventh C site, C(6) is bonded in a distorted single-bond geometry to one C(26) and one O(20) atom. The C(6)-O(20) bond length is 1.36 Å. In the eighth C site, C(9) is bonded in a distorted single-bond geometry to one C(24) and one O(23) atom. The C(9)-C(24) bond length is 1.37 Å. The C(9)-O(23) bond length is 1.37 Å. In the ninth C site, C(15) is bonded in a distorted single-bond geometry to one C(24) and one O(9) atom. The C(15)-C(24) bond length is 1.40 Å. The C(15)-O(9) bond length is 1.37 Å. In the tenth C site, C(24) is bonded in a trigonal planar geometry to one C(15), one C(26), and one C(9) atom. There are seven inequivalent H sites. In the first H site, H(7,9) is bonded in a single-bond geometry to one C(25) atom. In the second H site, H(8) is bonded in a single-bond geometry to one C(25) atom. In the third H site, H(26,27,28) is bonded in a single-bond geometry to one C(36) atom. In the fourth H site, H(32,33) is bonded in a single-bond geometry to one C(38) atom. In the fifth H site, H(34) is bonded in a single-bond geometry to one C(38) atom. In the sixth H site, H(35,36,37,41,43) is bonded in a single-bond geometry to one C(39) atom. The H(35,36,37,41,43)-C(39) bond length is 0.96 Å. In the seventh H site, H(42) is bonded in a single-bond geometry to one C(48) atom. There are four inequivalent O sites. In the first O site, O(9) is bonded in a bent 120 degrees geometry to one C(15) and one C(38) atom. In the second O site, O(20) is bonded in a bent 120 degrees geometry to one C(36) and one C(6) atom. In the third O site, O(23) is bonded in a bent 120 degrees geometry to one C(25) and one C(9) atom. In the fourth O site, O(24) is bonded in a bent 120 degrees geometry to one C(47) and one C(48) atom. In each Zn4C24H12O13 cluster, there are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(10), one O(13), and one O(14) atom to form corner-sharing ZnO4 tetrahedra. The Zn(1)-O(1) bond length is 1.90 Å. The Zn(1)-O(10) bond length is 1.91 Å. The Zn(1)-O(13) bond length is 1.97 Å. The Zn(1)-O(14) bond length is 1.96 Å. In the second Zn site, Zn(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(16), one O(4), and one O(6) atom. The Zn(2)-O(1) bond length is 2.01 Å. The Zn(2)-O(16) bond length is 2.28 Å. The Zn(2)-O(4) bond length is 2.09 Å. The Zn(2)-O(6) bond length is 2.09 Å. In the third Zn site, Zn(3) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form corner-sharing ZnO4 tetrahedra. The Zn(3)-O(1) bond length is 1.92 Å. The Zn(3)-O(2) bond length is 1.94 Å. The Zn(3)-O(3) bond length is 1.96 Å. The Zn(3)-O(7) bond length is 1.97 Å. In the fourth Zn site, Zn(4) is bonded to one O(1), one O(11), one O(12), and one O(5) atom to form corner-sharing ZnO4 tetrahedra. The Zn(4)-O(1) bond length is 1.93 Å. The Zn(4)-O(11) bond length is 1.96 Å. The Zn(4)-O(12) bond length is 1.93 Å. The Zn(4)-O(5) bond length is 1.96 Å. There are twenty-four inequivalent C sites. In the first C site, C(30) is bonded in a distorted single-bond geometry to one C(11) and one H(13) atom. The C(30)-C(11) bond length is 1.38 Å. The C(30)-H(13) bond length is 0.93 Å. In the second C site, C(40) is bonded in a trigonal planar geometry to one C(22), one C(41), and one C(42) atom. The C(40)-C(22) bond length is 1.38 Å. The C(40)-C(41) bond length is 1.50 Å. The C(40)-C(42) bond length is 1.38 Å. In the third C site, C(41) is bonded in a bent 120 degrees geometry to one C(40), one O(12), and one O(16) atom. The C(41)-O(12) bond length is 1.26 Å. The C(41)-O(16) bond length is 1.26 Å. In the fourth C site, C(42) is bonded in a distorted single-bond geometry to one C(40) and one H(6,38) atom. The C(42)-H(6,38) bond length is 0.93 Å. In the fifth C site, C(43) is bonded in a distorted single-bond geometry to one C(44) and one H(39) atom. The C(43)-C(44) bond length is 1.37 Å. The C(43)-H(39) bond length is 0.93 Å. In the sixth C site, C(44) is bonded in a trigonal planar geometry to one C(43), one C(45), and one C(46) atom. The C(44)-C(45) bond length is 1.50 Å. The C(44)-C(46) bond length is 1.39 Å. In the seventh C site, C(45) is bonded in a distorted bent 120 degrees geometry to one C(44), one O(11), and one O(3) atom. The C(45)-O(11) bond length is 1.26 Å. The C(45)-O(3) bond length is 1.25 Å. In the eighth C site, C(46) is bonded in a distorted single-bond geometry to one C(44) and one H(40) atom. The C(46)-H(40) bond length is 0.93 Å. In the ninth C site, C(50) is bonded in a distorted single-bond geometry to one C(52) and one H(44) atom. The C(50)-C(52) bond length is 1.40 Å. The C(50)-H(44) bond length is 0.93 Å. In the tenth C site, C(51) is bonded in a distorted single-bond geometry to one C(52) and one H(45) atom. The C(51)-C(52) bond length is 1.37 Å. The C(51)-H(45) bond length is 0.93 Å. In the eleventh C site, C(52) is bonded in a trigonal planar geometry to one C(50), one C(51), and one C(53) atom. The C(52)-C(53) bond length is 1.51 Å. In the twelfth C site, C(53) is bonded in a distorted bent 120 degrees geometry to one C(52), one O(14), and one O(5) atom. The C(53)-O(14) bond length is 1.27 Å. The C(53)-O(5) bond length is 1.23 Å. In the thirteenth C site, C(2) is bonded in a distorted single-bond geometry to one C(12) and one H(1,2) atom. The C(2)-C(12) bond length is 1.38 Å. The C(2)-H(1,2) bond length is 0.93 Å. In the fourteenth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(13), and one O(7) atom. The C(4)-C(12) bond length is 1.50 Å. The C(4)-O(13) bond length is 1.24 Å. The C(4)-O(7) bond length is 1.26 Å. In the fifteenth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(2), and one O(6) atom. The C(5)-C(11) bond length is 1.51 Å. The C(5)-O(2) bond length is 1.27 Å. The C(5)-O(6) bond length is 1.24 Å. In the sixteenth C site, C(8) is bonded in a distorted single-bond geometry to one C(12) and one H(1,2) atom. The C(8)-C(12) bond length is 1.40 Å. The C(8)-H(1,2) bond length is 0.93 Å. In the seventeenth C site, C(11) is bonded in a trigonal planar geometry to one C(13), one C(30), and one C(5) atom. The C(11)-C(13) bond length is 1.40 Å. In the eighteenth C site, C(12) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. In the nineteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(11) and one H(3) atom. The C(13)-H(3) bond length is 0.93 Å. In the twentieth C site, C(14) is bonded in a trigonal planar geometry to one C(17), one C(18), and one C(23) atom. The C(14)-C(17) bond length is 1.37 Å. The C(14)-C(18) bond length is 1.40 Å. The C(14)-C(23) bond length is 1.49 Å. In the twenty-first C site, C(17) is bonded in a distorted single-bond geometry to one C(14) and one H(4,5) atom. The C(17)-H(4,5) bond length is 0.93 Å. In the twenty-second C site, C(18) is bonded in a distorted single-bond geometry to one C(14) and one H(4,5) atom. The C(18)-H(4,5) bond length is 0.93 Å. In the twenty-third C site, C(22) is bonded in a distorted single-bond geometry to one C(40) and one H(6,38) atom. The C(22)-H(6,38) bond length is 0.93 Å. In the twenty-fourth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(10), and one O(4) atom. The C(23)-O(10) bond length is 1.27 Å. The C(23)-O(4) bond length is 1.24 Å. There are nine inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(13) atom. In the third H site, H(4,5) is bonded in a single-bond geometry to one C(17) atom. In the fourth H site, H(6,38) is bonded in a single-bond geometry to one C(22) atom. In the fifth H site, H(13) is bonded in a single-bond geometry to one C(30) atom. In the sixth H site, H(39) is bonded in a single-bond geometry to one C(43) atom. In the seventh H site, H(40) is bonded in a single-bond geometry to one C(46) atom. In the eighth H site, H(44) is bonded in a single-bond geometry to one C(50) atom. In the ninth H site, H(45) is bonded in a single-bond geometry to one C(51) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a tetrahedral geometry to one Zn(1), one Zn(2), one Zn(3), and one Zn(4) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(5) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(45) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(23) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(4) and one C(53) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(5) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(4) atom. In the eighth O site, O(10) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(23) atom. In the ninth O site, O(11) is bonded in a bent 120 degrees geometry to one Zn(4) and one C(45) atom. In the tenth O site, O(12) is bonded in a water-like geometry to one Zn(4) and one C(41) atom. In the eleventh O site, O(13) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(4) atom. In the twelfth O site, O(14) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(53) atom. In the thirteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(41) atom. Linkers: 6 COc1cc(C([O])=O)cc(OC)c1-c1c(OC)cc(C([O])=O)cc1OC. Metal clusters: 2 [C]1O[Zn]2O[C]O[Zn@]34O[C]O[Zn](O1)O[C]O[Zn@](O[C]O2)(O[C]O3)O4. RCSR code: pcu. The MOF has largest included sphere 9.00 A, density 0.94 g/cm3, surface area 4570.35 m2/g, accessible volume 0.60 cm3/g
TISKOW_clean
Zn7C32H16(N9O8)2 crystallizes in the monoclinic C2/c space group. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one N(5), one N(6), one O(4), and one O(7) atom. The Zn(1)-N(5) bond length is 1.98 Å. The Zn(1)-N(6) bond length is 1.97 Å. The Zn(1)-O(4) bond length is 1.98 Å. The Zn(1)-O(7) bond length is 1.99 Å. In the second Zn site, Zn(2) is bonded in a 5-coordinate geometry to one N(4), one O(1), one O(2), one O(3), and one O(5) atom. The Zn(2)-N(4) bond length is 2.01 Å. The Zn(2)-O(1) bond length is 2.03 Å. The Zn(2)-O(2) bond length is 1.99 Å. The Zn(2)-O(3) bond length is 2.47 Å. The Zn(2)-O(5) bond length is 1.95 Å. In the third Zn site, Zn(3) is bonded in a distorted T-shaped geometry to one N(2), one N(3), and one N(7) atom. The Zn(3)-N(2) bond length is 2.10 Å. The Zn(3)-N(3) bond length is 2.08 Å. The Zn(3)-N(7) bond length is 2.09 Å. In the fourth Zn site, Zn(4) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(8), and two equivalent N(9) atoms. Both Zn(4)-N(1) bond lengths are 2.18 Å. Both Zn(4)-N(8) bond lengths are 2.12 Å. Both Zn(4)-N(9) bond lengths are 2.22 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(4), one N(8), and one H(1) atom. The C(1)-N(4) bond length is 1.33 Å. The C(1)-N(8) bond length is 1.31 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(2), and one O(8) atom. The C(2)-C(16) bond length is 1.50 Å. The C(2)-O(2) bond length is 1.25 Å. The C(2)-O(8) bond length is 1.25 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(16) atom. The C(3)-C(10) bond length is 1.49 Å. The C(3)-C(14) bond length is 1.39 Å. The C(3)-C(16) bond length is 1.40 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(6), and one O(7) atom. The C(4)-C(8) bond length is 1.49 Å. The C(4)-O(6) bond length is 1.22 Å. The C(4)-O(7) bond length is 1.29 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(1), one N(6), and one H(2) atom. The C(5)-N(1) bond length is 1.31 Å. The C(5)-N(6) bond length is 1.34 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one N(2), one N(6), and one H(3) atom. The C(6)-N(2) bond length is 1.32 Å. The C(6)-N(6) bond length is 1.34 Å. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one N(5), one N(7), and one H(4) atom. The C(7)-N(5) bond length is 1.35 Å. The C(7)-N(7) bond length is 1.32 Å. The C(7)-H(4) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(13), one C(14), and one C(4) atom. The C(8)-C(13) bond length is 1.42 Å. The C(8)-C(14) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(5) atom. The C(9)-N(3) bond length is 1.32 Å. The C(9)-N(4) bond length is 1.32 Å. The C(9)-H(5) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(4), and one O(5) atom. The C(10)-O(4) bond length is 1.25 Å. The C(10)-O(5) bond length is 1.25 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(1), and one O(3) atom. The C(11)-C(13) bond length is 1.51 Å. The C(11)-O(1) bond length is 1.23 Å. The C(11)-O(3) bond length is 1.24 Å. In the twelfth C site, C(12) is bonded in a single-bond geometry to one C(13), one C(16), and one H(6) atom. The C(12)-C(13) bond length is 1.36 Å. The C(12)-C(16) bond length is 1.38 Å. The C(12)-H(6) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(8) atom. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(3), one C(8), and one H(7) atom. The C(14)-H(7) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one N(5), one N(9), and one H(8) atom. The C(15)-N(5) bond length is 1.35 Å. The C(15)-N(9) bond length is 1.31 Å. The C(15)-H(8) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(12), one C(2), and one C(3) atom. There are nine inequivalent N sites. In the first N site, N(3) is bonded in a distorted trigonal planar geometry to one Zn(3), one C(9), and one N(8) atom. The N(3)-N(8) bond length is 1.36 Å. In the second N site, N(1) is bonded in a 3-coordinate geometry to one Zn(4), one C(5), and one N(2) atom. The N(1)-N(2) bond length is 1.37 Å. In the third N site, N(2) is bonded in a distorted trigonal planar geometry to one Zn(3), one C(6), and one N(1) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Zn(2), one C(1), and one C(9) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Zn(1), one C(15), and one C(7) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Zn(1), one C(5), and one C(6) atom. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Zn(3), one C(7), and one N(9) atom. The N(7)-N(9) bond length is 1.38 Å. In the eighth N site, N(8) is bonded in a 3-coordinate geometry to one Zn(4), one C(1), and one N(3) atom. In the ninth N site, N(9) is bonded in a 3-coordinate geometry to one Zn(4), one C(15), and one N(7) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(14) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(15) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Zn(2) and one C(11) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Zn(2) and one C(11) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(10) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(10) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(4) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Zn(1) and one C(4) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(2) atom. Linkers: 2 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1[C]=O ,1 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O ,1 [O][C]c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O ,4 C1=NN=C[N]1 ,6 [N]1=CN=NC=1 ,2 C1=NC=N[N]1. Metal clusters: 4 O=[C]O[Zn]O[C]O[Zn](O[C]=O)O[C]=O ,2 N1=N[Zn]234(N=N[Zn]1N=N2)N=N[Zn](N=N3)N=N4. RCSR code: sql. The MOF has largest included sphere 6.20 A, density 1.56 g/cm3, surface area 3413.90 m2/g, accessible volume 0.31 cm3/g
YEGKOM_clean
ZnH6(CN2)4 crystallizes in the tetragonal P4_12_12 space group. Zn(1) is bonded in a tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Zn(1)-N(1) bond lengths are 2.01 Å. Both Zn(1)-N(2) bond lengths are 1.92 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(4) atom. The C(1)-N(1) bond length is 1.31 Å. The C(1)-N(2) bond length is 1.30 Å. The C(1)-N(4) bond length is 1.36 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(1) atom. The C(2)-N(1) bond length is 1.37 Å. The C(2)-N(3) bond length is 1.30 Å. The C(2)-H(1) bond length is 0.93 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(2) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to one Zn(1), one C(1), and one N(3) atom. The N(2)-N(3) bond length is 1.42 Å. In the third N site, N(3) is bonded in a distorted water-like geometry to one C(2) and one N(2) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(1), one H(2), and one H(3) atom. The N(4)-H(2) bond length is 0.86 Å. The N(4)-H(3) bond length is 0.86 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(4) atom. Linkers: 2 NC1=NN=C[N]1 ,6 NC1=[N]=CN=N1. Metal clusters: 4 [Zn]. The MOF has largest included sphere 5.21 A, density 1.13 g/cm3, surface area 3874.98 m2/g, accessible volume 0.51 cm3/g
FERVOP_clean
FeAg2H4(C4N3)2(C4NH2)2 crystallizes in the trigonal R-3m space group. The structure consists of six C4NH2 clusters inside a FeAg2H4(C4N3)2 framework. In each C4NH2 cluster, there are three inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(2)-C(4) bond length is 1.42 Å. The C(2)-H(2) bond length is 0.93 Å. In the second C site, C(4) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(2) atoms. The C(4)-C(5) bond length is 1.46 Å. In the third C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4) and two equivalent N(3) atoms. Both C(5)-N(3) bond lengths are 1.33 Å. N(3) is bonded in a bent 120 degrees geometry to two equivalent C(5) atoms. H(2) is bonded in a single-bond geometry to one C(2) atom. In the FeAg2H4(C4N3)2 framework, Fe(1) is bonded in an octahedral geometry to two equivalent N(2) and four equivalent N(1) atoms. Both Fe(1)-N(2) bond lengths are 2.00 Å. All Fe(1)-N(1) bond lengths are 1.94 Å. Ag(1) is bonded in a distorted linear geometry to two equivalent C(3) atoms. Both Ag(1)-C(3) bond lengths are 2.05 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(1) atom. The C(1)-N(2) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(3) is bonded in a linear geometry to one Ag(1) and one N(1) atom. The C(3)-N(1) bond length is 1.15 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to one Fe(1) and one C(3) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent C(1) atoms. H(1) is bonded in a single-bond geometry to one C(1) atom. Linkers: 4 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 3 [Fe]. The MOF has largest included sphere 4.40 A, density 1.61 g/cm3, surface area 3255.50 m2/g, accessible volume 0.23 cm3/g
OKILUR_clean
Cd2C19N3H8O10 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a distorted pentagonal planar geometry to one O(5), one O(6), one O(7), one O(8), and one O(9) atom. The Cd(1)-O(5) bond length is 2.44 Å. The Cd(1)-O(6) bond length is 2.37 Å. The Cd(1)-O(7) bond length is 2.50 Å. The Cd(1)-O(8) bond length is 2.30 Å. The Cd(1)-O(9) bond length is 2.26 Å. In the second Cd site, Cd(2) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(3), and one O(4) atom. The Cd(2)-O(1) bond length is 2.23 Å. The Cd(2)-O(10) bond length is 2.26 Å. The Cd(2)-O(3) bond length is 2.35 Å. The Cd(2)-O(4) bond length is 2.44 Å. There are nineteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.54 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(7) bond length is 1.40 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(2) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(8) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(8) bond length is 1.49 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(3) atom. The C(5)-C(6) bond length is 1.41 Å. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(9) atom. The C(6)-C(7) bond length is 1.38 Å. The C(6)-C(9) bond length is 1.47 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.27 Å. The C(8)-O(4) bond length is 1.25 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(6), one N(1), and one N(3) atom. The C(9)-N(1) bond length is 1.34 Å. The C(9)-N(3) bond length is 1.31 Å. In the tenth C site, C(10) is bonded in a distorted water-like geometry to one C(11), one N(1), and one N(2) atom. The C(10)-C(11) bond length is 1.45 Å. The C(10)-N(1) bond length is 1.35 Å. The C(10)-N(2) bond length is 1.29 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(16) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(16) bond length is 1.41 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(5) atom. The C(12)-C(13) bond length is 1.37 Å. The C(12)-H(5) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(18) atom. The C(13)-C(14) bond length is 1.42 Å. The C(13)-C(18) bond length is 1.51 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(15), and one H(6) atom. The C(14)-C(15) bond length is 1.34 Å. The C(14)-H(6) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(17) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-C(17) bond length is 1.52 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(11), one C(15), and one H(7) atom. The C(16)-H(7) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(5), and one O(6) atom. The C(17)-O(5) bond length is 1.24 Å. The C(17)-O(6) bond length is 1.26 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(7), and one O(8) atom. The C(18)-O(7) bond length is 1.25 Å. The C(18)-O(8) bond length is 1.25 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one H(8), one O(10), and one O(9) atom. The C(19)-H(8) bond length is 0.93 Å. The C(19)-O(10) bond length is 1.24 Å. The C(19)-O(9) bond length is 1.27 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a water-like geometry to one C(10) and one C(9) atom. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(3), and one H(1) atom. The N(2)-N(3) bond length is 1.35 Å. The N(2)-H(1) bond length is 0.86 Å. In the third N site, N(3) is bonded in a distorted water-like geometry to one C(9) and one N(2) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(19) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Cd(2) and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(1) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one Cd(2) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one Cd(2) and one C(8) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Cd(1) and one C(17) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(17) atom. In the seventh O site, O(8) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(18) atom. In the eighth O site, O(9) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(19) atom. In the ninth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Cd(2) and one C(19) atom. In the tenth O site, O(7) is bonded in a distorted single-bond geometry to one Cd(1) and one C(18) atom. Linkers: 3 [O]C(=O)c1cc([C]2N=C(c3cc(C([O])=O)cc(C([O])=O)c3)[N]N2)cc(C([O])=O)c1 ,1 [O]C(=O)c1cc(C([O])=O)cc(-c2n[nH]c(-c3cc(C([O])=O)cc(C([O])=O)c3)n2)c1. Metal clusters: 4 O=[C]O[Cd]1(O[CH]O[Cd]23(O[C]O2)O[C]O3)O[C]O1. The MOF has largest included sphere 4.30 A, density 1.68 g/cm3, surface area 3735.86 m2/g, accessible volume 0.30 cm3/g
UZIZUZ_clean
CdC17N4H12(C4H3)2 is Indium-derived structured and crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of thirty-two isobutylene molecules and sixteen CdC17N4H12 clusters. In each CdC17N4H12 cluster, Cd(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. The Cd(1)-N(1) bond length is 2.32 Å. The Cd(1)-N(2) bond length is 2.31 Å. The Cd(1)-N(3) bond length is 2.35 Å. The Cd(1)-N(4) bond length is 2.37 Å. There are seventeen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1,4) atom. The C(1)-N(1) bond length is 1.39 Å. The C(1)-H(1,4) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2,3) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(2,3) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(6) bond length is 1.54 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(2,3) atom. The C(4)-H(2,3) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1,4) atom. The C(5)-N(1) bond length is 1.39 Å. The C(5)-H(1,4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a 3-coordinate geometry to one C(25), one C(3), and one C(7) atom. The C(6)-C(25) bond length is 1.25 Å. The C(6)-C(7) bond length is 1.25 Å. In the seventh C site, C(7) is bonded in a 3-coordinate geometry to one C(25), one C(6), and one C(8) atom. The C(7)-C(25) bond length is 1.47 Å. The C(7)-C(8) bond length is 1.54 Å. In the eighth C site, C(8) is bonded in a distorted rectangular see-saw-like geometry to one C(12), one C(25), one C(7), and one C(9) atom. The C(8)-C(12) bond length is 1.39 Å. The C(8)-C(25) bond length is 1.54 Å. The C(8)-C(9) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one H(5) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-H(5) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(9), one N(2), and one H(6) atom. The C(10)-N(2) bond length is 1.39 Å. The C(10)-H(6) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(12), one N(2), and one H(7) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-N(2) bond length is 1.39 Å. The C(11)-H(7) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(8), and one H(8) atom. The C(12)-H(8) bond length is 0.93 Å. In the thirteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(10) atom. The C(14)-N(3) bond length is 1.39 Å. The C(14)-H(10) bond length is 0.93 Å. In the fourteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(13) atom. The C(18)-N(3) bond length is 1.39 Å. The C(18)-H(13) bond length is 0.93 Å. In the fifteenth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(16) atom. The C(22)-N(4) bond length is 1.39 Å. The C(22)-H(16) bond length is 0.93 Å. In the sixteenth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(17) atom. The C(23)-N(4) bond length is 1.39 Å. The C(23)-H(17) bond length is 0.93 Å. In the seventeenth C site, C(25) is bonded in a 3-coordinate geometry to one C(6), one C(7), and one C(8) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cd(1), one C(1), and one C(5) atom. In the second N site, N(3) is bonded in a trigonal planar geometry to one Cd(1), one C(14), and one C(18) atom. In the third N site, N(4) is bonded in a trigonal planar geometry to one Cd(1), one C(22), and one C(23) atom. In the fourth N site, N(2) is bonded in a trigonal planar geometry to one Cd(1), one C(10), and one C(11) atom. There are ten inequivalent H sites. In the first H site, H(1,4) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2,3) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the eighth H site, H(13) is bonded in a single-bond geometry to one C(18) atom. In the ninth H site, H(16) is bonded in a single-bond geometry to one C(22) atom. In the tenth H site, H(17) is bonded in a single-bond geometry to one C(23) atom. Linkers: 16 C(=C/c1ccncc1)\c1ccncc1 ,16 [CH]1C=NC=CC12[C]1[C](c3ccncc3)[C]12. Metal clusters: 16 [Cd]. The MOF has largest included sphere 5.12 A, density 1.07 g/cm3, surface area 4966.81 m2/g, accessible volume 0.42 cm3/g
OCIVIH_clean
Pr2Co3C24(NO4)6(CH)18 crystallizes in the hexagonal P6cc space group. The structure consists of thirty-six 02329_fluka molecules inside a Pr2Co3C24(NO4)6 framework. In the Pr2Co3C24(NO4)6 framework, Pr(1) is bonded in a 9-coordinate geometry to three equivalent N(1), three equivalent O(1), and three equivalent O(2) atoms. All Pr(1)-N(1) bond lengths are 2.58 Å. All Pr(1)-O(1) bond lengths are 2.48 Å. All Pr(1)-O(2) bond lengths are 2.51 Å. Co(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. Both Co(1)-O(3) bond lengths are 2.12 Å. Both Co(1)-O(4) bond lengths are 2.03 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one N(1) atom. The C(1)-N(1) bond length is 1.38 Å. In the second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(3) atom. The C(5)-O(2) bond length is 1.26 Å. The C(5)-O(3) bond length is 1.19 Å. In the third C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(4) atom. The C(6)-O(1) bond length is 1.27 Å. The C(6)-O(4) bond length is 1.29 Å. In the fourth C site, C(7) is bonded in a distorted single-bond geometry to one N(1) atom. The C(7)-N(1) bond length is 1.28 Å. N(1) is bonded in a distorted trigonal planar geometry to one Pr(1), one C(1), and one C(7) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Pr(1) and one C(6) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Pr(1) and one C(5) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(6) atom. Linkers: 12 [O]C(=O)c1cccc(C([O])=O)n1. Metal clusters: 4 [Pr] ,6 [Co]. The MOF has largest included sphere 7.05 A, density 1.52 g/cm3, surface area 3266.81 m2/g, accessible volume 0.35 cm3/g
NAWDUN_clean
(Cu2C31H16O8)2(CH)3(CH2)4(CH3)7C2H crystallizes in the orthorhombic P2_12_12_1 space group. The structure consists of twelve 02329_fluka molecules, sixteen 02329_fluka molecules, twenty-eight 02329_fluka molecules, and four ethane molecules inside a Cu2C31H16O8 framework. In the Cu2C31H16O8 framework, there are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(12), one O(13), and one O(9) atom. The Cu(1)-O(11) bond length is 1.99 Å. The Cu(1)-O(12) bond length is 1.90 Å. The Cu(1)-O(13) bond length is 1.93 Å. The Cu(1)-O(9) bond length is 1.96 Å. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(14), one O(15), one O(3), and one O(6) atom. The Cu(2)-O(14) bond length is 1.95 Å. The Cu(2)-O(15) bond length is 1.95 Å. The Cu(2)-O(3) bond length is 2.01 Å. The Cu(2)-O(6) bond length is 2.02 Å. In the third Cu site, Cu(3) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(4), one O(7), and one O(8) atom. The Cu(3)-O(10) bond length is 1.95 Å. The Cu(3)-O(4) bond length is 1.91 Å. The Cu(3)-O(7) bond length is 1.92 Å. The Cu(3)-O(8) bond length is 1.98 Å. In the fourth Cu site, Cu(4) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(16), one O(2), and one O(5) atom. The Cu(4)-O(1) bond length is 2.01 Å. The Cu(4)-O(16) bond length is 1.96 Å. The Cu(4)-O(2) bond length is 2.00 Å. The Cu(4)-O(5) bond length is 1.95 Å. There are sixty-two inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(8), one O(10), and one O(15) atom. The C(1)-C(8) bond length is 1.49 Å. The C(1)-O(10) bond length is 1.25 Å. The C(1)-O(15) bond length is 1.25 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(14) and one H(1) atom. The C(2)-C(14) bond length is 1.44 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(12), one C(31), and one C(52) atom. The C(3)-C(12) bond length is 1.40 Å. The C(3)-C(31) bond length is 1.45 Å. The C(3)-C(52) bond length is 1.52 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(22), one C(78), and one C(9) atom. The C(4)-C(22) bond length is 1.48 Å. The C(4)-C(78) bond length is 1.46 Å. The C(4)-C(9) bond length is 1.38 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(18), one C(42), and one C(46) atom. The C(5)-C(18) bond length is 1.39 Å. The C(5)-C(42) bond length is 1.49 Å. The C(5)-C(46) bond length is 1.38 Å. In the sixth C site, C(6) is bonded in a tetrahedral geometry to one C(19), one C(41), one C(56), and one C(57) atom. The C(6)-C(19) bond length is 1.50 Å. The C(6)-C(41) bond length is 1.55 Å. The C(6)-C(56) bond length is 1.54 Å. The C(6)-C(57) bond length is 1.54 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(26), one C(8), and one H(2) atom. The C(7)-C(26) bond length is 1.32 Å. The C(7)-C(8) bond length is 1.50 Å. The C(7)-H(2) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(1), one C(35), and one C(7) atom. The C(8)-C(35) bond length is 1.31 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(4), one C(43), and one H(3) atom. The C(9)-C(43) bond length is 1.48 Å. The C(9)-H(3) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(14), one C(44), and one C(78) atom. The C(10)-C(14) bond length is 1.45 Å. The C(10)-C(44) bond length is 1.45 Å. The C(10)-C(78) bond length is 1.34 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(24), one C(33), and one C(63) atom. The C(11)-C(24) bond length is 1.35 Å. The C(11)-C(33) bond length is 1.43 Å. The C(11)-C(63) bond length is 1.52 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(17), one C(3), and one C(47) atom. The C(12)-C(17) bond length is 1.40 Å. The C(12)-C(47) bond length is 1.40 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(21), one C(33), and one C(34) atom. The C(13)-C(21) bond length is 1.56 Å. The C(13)-C(33) bond length is 1.39 Å. The C(13)-C(34) bond length is 1.34 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(10), one C(2), and one C(31) atom. The C(14)-C(31) bond length is 1.37 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(29), one O(3), and one O(7) atom. The C(15)-C(29) bond length is 1.49 Å. The C(15)-O(3) bond length is 1.28 Å. The C(15)-O(7) bond length is 1.25 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(21), one C(27), and one H(4) atom. The C(16)-C(21) bond length is 1.39 Å. The C(16)-C(27) bond length is 1.34 Å. The C(16)-H(4) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(12) and one H(5) atom. The C(17)-H(5) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(29), one C(5), and one H(6) atom. The C(18)-C(29) bond length is 1.41 Å. The C(18)-H(6) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(20), one C(51), and one C(6) atom. The C(19)-C(20) bond length is 1.47 Å. The C(19)-C(51) bond length is 1.41 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(25), and one C(60) atom. The C(20)-C(25) bond length is 1.53 Å. The C(20)-C(60) bond length is 1.33 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(13), one C(16), and one C(45) atom. The C(21)-C(45) bond length is 1.41 Å. In the twenty-second C site, C(22) is bonded in a bent 120 degrees geometry to one C(4), one O(1), and one O(12) atom. The C(22)-O(1) bond length is 1.15 Å. The C(22)-O(12) bond length is 1.28 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(35), one C(36), and one C(37) atom. The C(23)-C(35) bond length is 1.42 Å. The C(23)-C(36) bond length is 1.36 Å. The C(23)-C(37) bond length is 1.56 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(11), one C(59), and one H(7) atom. The C(24)-C(59) bond length is 1.41 Å. The C(24)-H(7) bond length is 0.93 Å. In the twenty-fifth C site, C(25) is bonded in a trigonal planar geometry to one C(20), one C(38), and one C(57) atom. The C(25)-C(38) bond length is 1.41 Å. The C(25)-C(57) bond length is 1.41 Å. In the twenty-sixth C site, C(26) is bonded in a trigonal planar geometry to one C(36), one C(39), and one C(7) atom. The C(26)-C(36) bond length is 1.46 Å. The C(26)-C(39) bond length is 1.53 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one C(16), one C(47), and one C(52) atom. The C(27)-C(47) bond length is 1.32 Å. The C(27)-C(52) bond length is 1.59 Å. In the twenty-eighth C site, C(28) is bonded in a distorted single-bond geometry to one C(47) and one H(8) atom. The C(28)-C(47) bond length is 1.48 Å. The C(28)-H(8) bond length is 0.93 Å. In the twenty-ninth C site, C(29) is bonded in a trigonal planar geometry to one C(15), one C(18), and one C(50) atom. The C(29)-C(50) bond length is 1.38 Å. In the thirtieth C site, C(30) is bonded in a distorted single-bond geometry to one C(39), one C(57), and one H(9) atom. The C(30)-C(39) bond length is 1.43 Å. The C(30)-C(57) bond length is 1.30 Å. The C(30)-H(9) bond length is 0.93 Å. In the thirty-first C site, C(31) is bonded in a single-bond geometry to one C(14), one C(3), and one H(10) atom. The C(31)-H(10) bond length is 0.93 Å. In the thirty-second C site, C(32) is bonded in a trigonal planar geometry to one C(46), one C(50), and one C(53) atom. The C(32)-C(46) bond length is 1.49 Å. The C(32)-C(50) bond length is 1.38 Å. The C(32)-C(53) bond length is 1.45 Å. In the thirty-third C site, C(33) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(11) atom. The C(33)-H(11) bond length is 0.93 Å. In the thirty-fourth C site, C(34) is bonded in a distorted single-bond geometry to one C(13), one C(59), and one H(12) atom. The C(34)-C(59) bond length is 1.43 Å. The C(34)-H(12) bond length is 0.93 Å. In the thirty-fifth C site, C(35) is bonded in a distorted single-bond geometry to one C(23), one C(8), and one H(13) atom. The C(35)-H(13) bond length is 0.93 Å. In the thirty-sixth C site, C(36) is bonded in a single-bond geometry to one C(23), one C(26), and one H(14) atom. The C(36)-H(14) bond length is 0.93 Å. In the thirty-seventh C site, C(37) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(4), and one O(6) atom. The C(37)-O(4) bond length is 1.32 Å. The C(37)-O(6) bond length is 1.25 Å. In the thirty-eighth C site, C(38) is bonded in a distorted trigonal planar geometry to one C(25), one C(48), and one H(15) atom. The C(38)-C(48) bond length is 1.34 Å. The C(38)-H(15) bond length is 0.93 Å. In the thirty-ninth C site, C(39) is bonded in a trigonal planar geometry to one C(26), one C(30), and one C(48) atom. The C(39)-C(48) bond length is 1.37 Å. In the fortieth C site, C(40) is bonded in a water-like geometry to one C(52) and two equivalent H(16,17) atoms. The C(40)-C(52) bond length is 1.55 Å. Both C(40)-H(16,17) bond lengths are 0.97 Å. In the forty-first C site, C(41) is bonded in a water-like geometry to one C(6), one H(18), and one H(19) atom. The C(41)-H(18) bond length is 0.97 Å. The C(41)-H(19) bond length is 0.97 Å. In the forty-second C site, C(42) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(11), and one O(5) atom. The C(42)-O(11) bond length is 1.27 Å. The C(42)-O(5) bond length is 1.25 Å. In the forty-third C site, C(43) is bonded in a trigonal planar geometry to one C(44), one C(58), and one C(9) atom. The C(43)-C(44) bond length is 1.28 Å. The C(43)-C(58) bond length is 1.49 Å. In the forty-fourth C site, C(44) is bonded in a distorted single-bond geometry to one C(10), one C(43), and one H(20) atom. The C(44)-H(20) bond length is 0.93 Å. In the forty-fifth C site, C(45) is bonded in a distorted single-bond geometry to one C(21) and one H(21) atom. The C(45)-H(21) bond length is 0.93 Å. In the forty-sixth C site, C(46) is bonded in a distorted single-bond geometry to one C(32), one C(5), and one H(22) atom. The C(46)-H(22) bond length is 0.93 Å. In the forty-seventh C site, C(47) is bonded in a trigonal planar geometry to one C(12), one C(27), and one C(28) atom. In the forty-eighth C site, C(48) is bonded in a distorted trigonal planar geometry to one C(38), one C(39), and one H(23) atom. The C(48)-H(23) bond length is 0.93 Å. In the forty-ninth C site, C(49) is bonded in a distorted single-bond geometry to one C(53) and one H(24) atom. The C(49)-C(53) bond length is 1.46 Å. The C(49)-H(24) bond length is 0.93 Å. In the fiftieth C site, C(50) is bonded in a distorted single-bond geometry to one C(29), one C(32), and one H(25) atom. The C(50)-H(25) bond length is 0.93 Å. In the fifty-first C site, C(51) is bonded in a distorted single-bond geometry to one C(19), one C(53), and one H(26) atom. The C(51)-C(53) bond length is 1.37 Å. The C(51)-H(26) bond length is 0.93 Å. In the fifty-second C site, C(52) is bonded in a tetrahedral geometry to one C(27), one C(3), one C(40), and one C(55) atom. The C(52)-C(55) bond length is 1.52 Å. In the fifty-third C site, C(53) is bonded in a trigonal planar geometry to one C(32), one C(49), and one C(51) atom. In the fifty-fourth C site, C(54) is bonded in a distorted bent 120 degrees geometry to one C(59), one O(14), and one O(8) atom. The C(54)-C(59) bond length is 1.48 Å. The C(54)-O(14) bond length is 1.29 Å. The C(54)-O(8) bond length is 1.28 Å. In the fifty-fifth C site, C(55) is bonded in a water-like geometry to one C(52), one H(27), and one H(28) atom. The C(55)-H(27) bond length is 0.97 Å. The C(55)-H(28) bond length is 0.97 Å. In the fifty-sixth C site, C(56) is bonded in a water-like geometry to one C(6) and two equivalent H(29,30) atoms. Both C(56)-H(29,30) bond lengths are 0.97 Å. In the fifty-seventh C site, C(57) is bonded in a trigonal planar geometry to one C(25), one C(30), and one C(6) atom. In the fifty-eighth C site, C(58) is bonded in a bent 120 degrees geometry to one C(43), one O(16), and one O(9) atom. The C(58)-O(16) bond length is 1.28 Å. The C(58)-O(9) bond length is 1.26 Å. In the fifty-ninth C site, C(59) is bonded in a trigonal planar geometry to one C(24), one C(34), and one C(54) atom. In the sixtieth C site, C(60) is bonded in a distorted single-bond geometry to one C(20) and one H(31) atom. The C(60)-H(31) bond length is 0.93 Å. In the sixty-first C site, C(63) is bonded in a bent 120 degrees geometry to one C(11), one O(13), and one O(2) atom. The C(63)-O(13) bond length is 1.25 Å. The C(63)-O(2) bond length is 1.24 Å. In the sixty-second C site, C(78) is bonded in a distorted single-bond geometry to one C(10), one C(4), and one H(65) atom. The C(78)-H(65) bond length is 0.93 Å. There are thirty inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(16) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(17) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(18) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(24) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(28) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(30) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(31) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(33) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(34) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(35) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(36) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(38) atom. In the sixteenth H site, H(16,17) is bonded in a single-bond geometry to one C(40) atom. In the seventeenth H site, H(18) is bonded in a single-bond geometry to one C(41) atom. In the eighteenth H site, H(19) is bonded in a single-bond geometry to one C(41) atom. In the nineteenth H site, H(20) is bonded in a single-bond geometry to one C(44) atom. In the twentieth H site, H(21) is bonded in a single-bond geometry to one C(45) atom. In the twenty-first H site, H(22) is bonded in a single-bond geometry to one C(46) atom. In the twenty-second H site, H(23) is bonded in a single-bond geometry to one C(48) atom. In the twenty-third H site, H(24) is bonded in a single-bond geometry to one C(49) atom. In the twenty-fourth H site, H(25) is bonded in a single-bond geometry to one C(50) atom. In the twenty-fifth H site, H(26) is bonded in a single-bond geometry to one C(51) atom. In the twenty-sixth H site, H(27) is bonded in a single-bond geometry to one C(55) atom. In the twenty-seventh H site, H(28) is bonded in a single-bond geometry to one C(55) atom. In the twenty-eighth H site, H(29,30) is bonded in a single-bond geometry to one C(56) atom. In the twenty-ninth H site, H(31) is bonded in a single-bond geometry to one C(60) atom. In the thirtieth H site, H(65) is bonded in a single-bond geometry to one C(78) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(4) and one C(22) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cu(4) and one C(63) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(15) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(37) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cu(4) and one C(42) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(37) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(15) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one C(54) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(58) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one C(1) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(42) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(22) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(63) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(54) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(1) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Cu(4) and one C(58) atom. Linkers: 4 CC[C@H](C)CC1(C[C@@H](C)CC)c2cc(-c3cc(C([O])=O)cc(C([O])=O)c3)ccc2-c2ccc(-c3cc(C([O])=O)cc(C([O])=O)c3)cc21 ,4 [C][C@@H](CC)CC1(C[C@@H](C)CC)c2cc(-c3cc(C([O])=O)cc(C([O])=O)c3)ccc2-c2ccc(-c3cc(C([O])=O)cc(C([O])=O)c3)cc21. Metal clusters: 8 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 7.40 A, density 0.84 g/cm3, surface area 4514.28 m2/g, accessible volume 0.70 cm3/g
FIVQIL_clean
Sc2P2O8F crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one O(1), one O(10), one O(3), one O(6), and one F(1) atom to form ScO4F square pyramids that share a cornercorner with one Sc(2)O4F2 octahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. The Sc(1)-O(1) bond length is 2.07 Å. The Sc(1)-O(10) bond length is 2.10 Å. The Sc(1)-O(3) bond length is 2.02 Å. The Sc(1)-O(6) bond length is 2.10 Å. The Sc(1)-F(1) bond length is 2.07 Å. In the second Sc site, Sc(2) is bonded to one O(11), one O(12), one O(14), one O(8), one F(1), and one F(2) atom to form ScO4F2 octahedra that share a cornercorner with one Sc(1)O4F square pyramid, a cornercorner with one Sc(3)O4F square pyramid, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Sc(2)-O(11) bond length is 2.09 Å. The Sc(2)-O(12) bond length is 2.09 Å. The Sc(2)-O(14) bond length is 2.08 Å. The Sc(2)-O(8) bond length is 2.05 Å. The Sc(2)-F(1) bond length is 2.05 Å. The Sc(2)-F(2) bond length is 2.08 Å. In the third Sc site, Sc(3) is bonded to one O(13), one O(2), one O(5), one O(9), and one F(2) atom to form ScO4F square pyramids that share a cornercorner with one Sc(2)O4F2 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. The Sc(3)-O(13) bond length is 2.12 Å. The Sc(3)-O(2) bond length is 2.07 Å. The Sc(3)-O(5) bond length is 2.05 Å. The Sc(3)-O(9) bond length is 2.07 Å. The Sc(3)-F(2) bond length is 2.05 Å. In the fourth Sc site, Sc(4) is bonded in a rectangular see-saw-like geometry to one O(15), one O(16), one O(4), and one O(7) atom. The Sc(4)-O(15) bond length is 2.05 Å. The Sc(4)-O(16) bond length is 2.01 Å. The Sc(4)-O(4) bond length is 2.06 Å. The Sc(4)-O(7) bond length is 2.03 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Sc(3)O4F square pyramid and corners with two equivalent Sc(1)O4F square pyramids. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Sc(2)O4F2 octahedra, a cornercorner with one Sc(1)O4F square pyramid, and a cornercorner with one Sc(3)O4F square pyramid. The corner-sharing octahedral tilt angles are 50°. The P(2)-O(5) bond length is 1.54 Å. The P(2)-O(6) bond length is 1.53 Å. The P(2)-O(7) bond length is 1.54 Å. The P(2)-O(8) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Sc(2)O4F2 octahedra, a cornercorner with one Sc(1)O4F square pyramid, and a cornercorner with one Sc(3)O4F square pyramid. The corner-sharing octahedral tilt angles range from 36-51°. The P(3)-O(10) bond length is 1.55 Å. The P(3)-O(11) bond length is 1.54 Å. The P(3)-O(12) bond length is 1.54 Å. The P(3)-O(9) bond length is 1.53 Å. In the fourth P site, P(4) is bonded to one O(13), one O(14), one O(15), and one O(16) atom to form PO4 tetrahedra that share a cornercorner with one Sc(2)O4F2 octahedra and a cornercorner with one Sc(3)O4F square pyramid. The corner-sharing octahedral tilt angles are 52°. The P(4)-O(13) bond length is 1.53 Å. The P(4)-O(14) bond length is 1.55 Å. The P(4)-O(15) bond length is 1.54 Å. The P(4)-O(16) bond length is 1.52 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Sc(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Sc(3) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Sc(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Sc(4) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Sc(3) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Sc(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Sc(4) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Sc(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Sc(3) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Sc(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Sc(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Sc(2) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Sc(3) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Sc(2) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Sc(4) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Sc(4) and one P(4) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Sc(1) and one Sc(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Sc(2) and one Sc(3) atom. Linkers: 16 [O]P([O])([O])=O. Metal clusters: 16 [Sc]. The MOF has largest included sphere 5.49 A, density 1.75 g/cm3, surface area 2799.60 m2/g, accessible volume 0.24 cm3/g
VACFOV_clean_h
InH8(C2O)8 crystallizes in the triclinic P1 space group. In(1,2,3) is bonded in a distorted hexagonal bipyramidal geometry to four equivalent O(1,5,7,11,15,17,21,23) and four equivalent O(2,6,8,12,16,18,22,24) atoms. All In(1,2,3)-O(1,5,7,11,15,17,21,23) bond lengths are 2.27 Å. All In(1,2,3)-O(2,6,8,12,16,18,22,24) bond lengths are 2.28 Å. There are ten inequivalent C sites. In the first C site, C(1,5,9,17,21,25,29,37,41,45) is bonded in a bent 120 degrees geometry to one C(2,6,10,14,18,22,34); one O(1,5,7,11,15,17,21,23); and one O(2,6,8,12,16,18,22,24) atom. The C(1,5,9,17,21,25,29,37,41,45)-C(2,6,10,14,18,22,34) bond length is 1.53 Å. The C(1,5,9,17,21,25,29,37,41,45)-O(1,5,7,11,15,17,21,23) bond length is 1.32 Å. The C(1,5,9,17,21,25,29,37,41,45)-O(2,6,8,12,16,18,22,24) bond length is 1.21 Å. In the second C site, C(2,6,10,14,18,22,34) is bonded in a trigonal planar geometry to one C(1,5,9,17,21,25,29,37,41,45); one C(3,7,11,19,23); and one C(4,8,12,20,24,28,32,40,44,48) atom. The C(2,6,10,14,18,22,34)-C(3,7,11,19,23) bond length is 1.36 Å. The C(2,6,10,14,18,22,34)-C(4,8,12,20,24,28,32,40,44,48) bond length is 1.43 Å. In the third C site, C(3,7,11,19,23) is bonded in a distorted trigonal planar geometry to one C(2,6,10,14,18,22,34); one C(27,31,39,43,47); and one H(1,3,5,7,9,11,17) atom. The C(3,7,11,19,23)-C(27,31,39,43,47) bond length is 1.40 Å. The C(3,7,11,19,23)-H(1,3,5,7,9,11,17) bond length is 1.14 Å. In the fourth C site, C(4,8,12,20,24,28,32,40,44,48) is bonded in a distorted single-bond geometry to one C(2,6,10,14,18,22,34) and one H(2,4,6,8,10,12,18) atom. The C(4,8,12,20,24,28,32,40,44,48)-H(2,4,6,8,10,12,18) bond length is 1.14 Å. In the fifth C site, C(13,33) is bonded in a bent 120 degrees geometry to one C(2,6,10,14,18,22,34); one O(1,5,7,11,15,17,21,23); and one O(2,6,8,12,16,18,22,24) atom. The C(13,33)-C(2,6,10,14,18,22,34) bond length is 1.53 Å. The C(13,33)-O(1,5,7,11,15,17,21,23) bond length is 1.32 Å. The C(13,33)-O(2,6,8,12,16,18,22,24) bond length is 1.21 Å. In the sixth C site, C(15,35) is bonded in a distorted trigonal planar geometry to one C(15,35); one C(2,6,10,14,18,22,34); and one H(1,3,5,7,9,11,17) atom. The C(15,35)-C(15,35) bond length is 1.40 Å. The C(15,35)-C(2,6,10,14,18,22,34) bond length is 1.36 Å. The C(15,35)-H(1,3,5,7,9,11,17) bond length is 1.14 Å. In the seventh C site, C(16,36) is bonded in a distorted single-bond geometry to one C(2,6,10,14,18,22,34) and one H(2,4,6,8,10,12,18) atom. The C(16,36)-C(2,6,10,14,18,22,34) bond length is 1.43 Å. The C(16,36)-H(2,4,6,8,10,12,18) bond length is 1.14 Å. In the eighth C site, C(26) is bonded in a trigonal planar geometry to one C(1,5,9,17,21,25,29,37,41,45); one C(27,31,39,43,47); and one C(4,8,12,20,24,28,32,40,44,48) atom. The C(26)-C(1,5,9,17,21,25,29,37,41,45) bond length is 1.53 Å. The C(26)-C(27,31,39,43,47) bond length is 1.36 Å. The C(26)-C(4,8,12,20,24,28,32,40,44,48) bond length is 1.43 Å. In the ninth C site, C(27,31,39,43,47) is bonded in a distorted trigonal planar geometry to one C(26); one C(3,7,11,19,23); and one H(13,15,19,21,23) atom. The C(27,31,39,43,47)-H(13,15,19,21,23) bond length is 1.14 Å. In the tenth C site, C(30,38,42,46) is bonded in a trigonal planar geometry to one C(1,5,9,17,21,25,29,37,41,45); one C(27,31,39,43,47); and one C(4,8,12,20,24,28,32,40,44,48) atom. The C(30,38,42,46)-C(1,5,9,17,21,25,29,37,41,45) bond length is 1.53 Å. The C(30,38,42,46)-C(27,31,39,43,47) bond length is 1.36 Å. The C(30,38,42,46)-C(4,8,12,20,24,28,32,40,44,48) bond length is 1.43 Å. There are four inequivalent H sites. In the first H site, H(1,3,5,7,9,11,17) is bonded in a single-bond geometry to one C(3,7,11,19,23) atom. In the second H site, H(2,4,6,8,10,12,18) is bonded in a single-bond geometry to one C(4,8,12,20,24,28,32,40,44,48) atom. In the third H site, H(13,15,19,21,23) is bonded in a single-bond geometry to one C(27,31,39,43,47) atom. In the fourth H site, H(14,16,20,22,24) is bonded in a single-bond geometry to one C(4,8,12,20,24,28,32,40,44,48) atom. The H(14,16,20,22,24)-C(4,8,12,20,24,28,32,40,44,48) bond length is 1.14 Å. There are ten inequivalent O sites. In the first O site, O(1,5,7,11,15,17,21,23) is bonded in an L-shaped geometry to one In(1,2,3) and one C(1,5,9,17,21,25,29,37,41,45) atom. In the second O site, O(2,6,8,12,16,18,22,24) is bonded in a distorted L-shaped geometry to one In(1,2,3) and one C(1,5,9,17,21,25,29,37,41,45) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one In(1,2,3) and one C(1,5,9,17,21,25,29,37,41,45) atom. The O(3)-In(1,2,3) bond length is 2.27 Å. The O(3)-C(1,5,9,17,21,25,29,37,41,45) bond length is 1.32 Å. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one In(1,2,3) and one C(1,5,9,17,21,25,29,37,41,45) atom. The O(4)-In(1,2,3) bond length is 2.28 Å. The O(4)-C(1,5,9,17,21,25,29,37,41,45) bond length is 1.21 Å. In the fifth O site, O(9) is bonded in an L-shaped geometry to one In(1,2,3) and one C(1,5,9,17,21,25,29,37,41,45) atom. The O(9)-In(1,2,3) bond length is 2.27 Å. The O(9)-C(1,5,9,17,21,25,29,37,41,45) bond length is 1.32 Å. In the sixth O site, O(10) is bonded in a distorted L-shaped geometry to one In(1,2,3) and one C(1,5,9,17,21,25,29,37,41,45) atom. The O(10)-In(1,2,3) bond length is 2.28 Å. The O(10)-C(1,5,9,17,21,25,29,37,41,45) bond length is 1.21 Å. In the seventh O site, O(13) is bonded in an L-shaped geometry to one In(1,2,3) and one C(1,5,9,17,21,25,29,37,41,45) atom. The O(13)-In(1,2,3) bond length is 2.27 Å. The O(13)-C(1,5,9,17,21,25,29,37,41,45) bond length is 1.32 Å. In the eighth O site, O(14) is bonded in a distorted L-shaped geometry to one In(1,2,3) and one C(1,5,9,17,21,25,29,37,41,45) atom. The O(14)-In(1,2,3) bond length is 2.28 Å. The O(14)-C(1,5,9,17,21,25,29,37,41,45) bond length is 1.21 Å. In the ninth O site, O(19) is bonded in an L-shaped geometry to one In(1,2,3) and one C(1,5,9,17,21,25,29,37,41,45) atom. The O(19)-In(1,2,3) bond length is 2.27 Å. The O(19)-C(1,5,9,17,21,25,29,37,41,45) bond length is 1.32 Å. In the tenth O site, O(20) is bonded in a distorted L-shaped geometry to one In(1,2,3) and one C(1,5,9,17,21,25,29,37,41,45) atom. The O(20)-In(1,2,3) bond length is 2.28 Å. The O(20)-C(1,5,9,17,21,25,29,37,41,45) bond length is 1.21 Å. Linkers: 6 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 3 O=[C]O[In](O[C]=O)O[C]=O.[O][C]=O. RCSR code: qtz. The MOF has largest included sphere 7.04 A, density 0.93 g/cm3, surface area 3928.78 m2/g, accessible volume 0.68 cm3/g
FIHFAF_clean
Co5C30H24(N2O)12 crystallizes in the triclinic P-1 space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a tetrahedral geometry to one N(11), one N(3), one O(3), and one O(5) atom. The Co(1)-N(11) bond length is 1.99 Å. The Co(1)-N(3) bond length is 1.99 Å. The Co(1)-O(3) bond length is 1.92 Å. The Co(1)-O(5) bond length is 1.93 Å. In the second Co site, Co(2) is bonded in a square pyramidal geometry to one N(1), one N(10), one N(6), one O(1), and one O(2) atom. The Co(2)-N(1) bond length is 2.08 Å. The Co(2)-N(10) bond length is 2.07 Å. The Co(2)-N(6) bond length is 2.08 Å. The Co(2)-O(1) bond length is 2.16 Å. The Co(2)-O(2) bond length is 2.18 Å. In the third Co site, Co(3) is bonded in an octahedral geometry to two equivalent N(2), two equivalent N(5), and two equivalent N(9) atoms. Both Co(3)-N(2) bond lengths are 2.12 Å. Both Co(3)-N(5) bond lengths are 2.16 Å. Both Co(3)-N(9) bond lengths are 2.13 Å. There are fifteen inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.52 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(7) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.35 Å. The C(4)-C(9) bond length is 1.52 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.40 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.36 Å. The C(6)-C(8) bond length is 1.49 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(5), and one O(6) atom. The C(8)-O(5) bond length is 1.28 Å. The C(8)-O(6) bond length is 1.23 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(9)-O(3) bond length is 1.27 Å. The C(9)-O(4) bond length is 1.22 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one N(6), one N(7), and one N(8) atom. The C(10)-N(6) bond length is 1.34 Å. The C(10)-N(7) bond length is 1.34 Å. The C(10)-N(8) bond length is 1.32 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one N(5), one N(7), and one H(4) atom. The C(11)-N(5) bond length is 1.29 Å. The C(11)-N(7) bond length is 1.35 Å. The C(11)-H(4) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one N(10), one N(11), and one N(12) atom. The C(12)-N(10) bond length is 1.36 Å. The C(12)-N(11) bond length is 1.33 Å. The C(12)-N(12) bond length is 1.36 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one N(11), one N(9), and one H(5) atom. The C(13)-N(11) bond length is 1.35 Å. The C(13)-N(9) bond length is 1.27 Å. The C(13)-H(5) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one N(2), one N(3), and one N(4) atom. The C(14)-N(2) bond length is 1.32 Å. The C(14)-N(3) bond length is 1.37 Å. The C(14)-N(4) bond length is 1.38 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(6) atom. The C(15)-N(1) bond length is 1.31 Å. The C(15)-N(3) bond length is 1.35 Å. The C(15)-H(6) bond length is 0.93 Å. There are twelve inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Co(2), one C(15), and one N(2) atom. The N(1)-N(2) bond length is 1.38 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Co(3), one C(14), and one N(1) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Co(1), one C(14), and one C(15) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(14) and two equivalent H(7,8) atoms. Both N(4)-H(7,8) bond lengths are 0.86 Å. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one Co(3), one C(11), and one N(6) atom. The N(5)-N(6) bond length is 1.38 Å. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Co(2), one C(10), and one N(5) atom. In the seventh N site, N(7) is bonded in a water-like geometry to one C(10) and one C(11) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one C(10) and two equivalent H(9,10) atoms. Both N(8)-H(9,10) bond lengths are 0.86 Å. In the ninth N site, N(9) is bonded in a 3-coordinate geometry to one Co(3), one C(13), and one N(10) atom. The N(9)-N(10) bond length is 1.40 Å. In the tenth N site, N(10) is bonded in a distorted trigonal planar geometry to one Co(2), one C(12), and one N(9) atom. In the eleventh N site, N(11) is bonded in a trigonal planar geometry to one Co(1), one C(12), and one C(13) atom. In the twelfth N site, N(12) is bonded in a trigonal planar geometry to one C(12) and two equivalent H(11,12) atoms. Both N(12)-H(11,12) bond lengths are 0.86 Å. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(7,8) is bonded in a single-bond geometry to one N(4) atom. In the eighth H site, H(9,10) is bonded in a single-bond geometry to one N(8) atom. In the ninth H site, H(11,12) is bonded in a single-bond geometry to one N(12) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Co(2) and one C(1) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Co(2) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(9) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(9) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Co(1) and one C(8) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(8) atom. Linkers: 1 NC1=NN=C[N]1 ,1 NC1=N[N]C=N1 ,1 Nc1nncn1[Co]1(n2cnnc2N)OC(=O)c2cc(C([O])=O)cc(c2)C(=O)O[Co](n2cnnc2N)(n2cnnc2N)OC(=O)c2cc(C([O])=O)cc(c2)C(=O)O1. Metal clusters: 1 [C]1O[Co]23(N=N[Co]45(N=N2)(N=N3)N=N[Co]2(N=N4)(N=N5)O[C]O2)O1. The MOF has largest included sphere 6.25 A, density 1.21 g/cm3, surface area 3475.23 m2/g, accessible volume 0.38 cm3/g
IZUMUM_clean
CuC6N5H4O2CH3 crystallizes in the tetragonal I4_1/a space group. The structure consists of sixteen 02329_fluka molecules inside a CuC6N5H4O2 framework. In the CuC6N5H4O2 framework, Cu(1) is bonded in a distorted square pyramidal geometry to one N(2), one N(4), one N(5), one O(1), and one O(2) atom. The Cu(1)-N(2) bond length is 2.01 Å. The Cu(1)-N(4) bond length is 2.16 Å. The Cu(1)-N(5) bond length is 1.98 Å. The Cu(1)-O(1) bond length is 1.99 Å. The Cu(1)-O(2) bond length is 2.04 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(1) atom. The C(1)-N(1) bond length is 1.31 Å. The C(1)-N(2) bond length is 1.33 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(2), and one N(5) atom. The C(2)-C(3) bond length is 1.41 Å. The C(2)-N(2) bond length is 1.36 Å. The C(2)-N(5) bond length is 1.33 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one N(4) atom. The C(3)-C(4) bond length is 1.32 Å. The C(3)-N(4) bond length is 1.34 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one N(1), and one N(3) atom. The C(4)-N(1) bond length is 1.44 Å. The C(4)-N(3) bond length is 1.36 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(4), one N(5), and one H(4) atom. The C(5)-N(4) bond length is 1.33 Å. The C(5)-N(5) bond length is 1.34 Å. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(6)-O(1) bond length is 1.24 Å. The C(6)-O(2) bond length is 1.25 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(1) and one C(4) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(1), and one C(2) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(4), one H(2), and one H(3) atom. The N(3)-H(2) bond length is 0.86 Å. The N(3)-H(3) bond length is 0.86 Å. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(3), and one C(5) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Cu(1), one C(2), and one C(5) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(6) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(6) atom. Linkers: 1 NC1=C2N=C[N]C2=[N]=C[N]1 ,5 Nc1ncnc2c1N=C[N]2 ,2 NC1=C2N=CN=C2[N]C=N1. Metal clusters: 4 C[C]1O[Cu]2O[C](C)O[Cu]2O1. The MOF has largest included sphere 5.58 A, density 1.29 g/cm3, surface area 3930.66 m2/g, accessible volume 0.43 cm3/g
KIDDIM_clean
Cd6C48N8H42S6O27 crystallizes in the trigonal R-3c space group. Cd(1) is bonded to one N(1), one O(1), one O(3), one O(4), and one O(5) atom to form CdNO4 square pyramids that share a cornercorner with one Cd(1)NO4 square pyramid, a cornercorner with one C(7)H2N2 tetrahedra, and corners with two equivalent C(8)H2N2 tetrahedra. The Cd(1)-N(1) bond length is 2.35 Å. The Cd(1)-O(1) bond length is 2.28 Å. The Cd(1)-O(3) bond length is 2.26 Å. The Cd(1)-O(4) bond length is 2.26 Å. The Cd(1)-O(5) bond length is 2.30 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one S(1) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-S(1) bond length is 1.72 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(3)-H(2) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(4)-C(5) bond length is 1.37 Å. The C(4)-H(3) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one S(1) atom. The C(5)-C(6) bond length is 1.49 Å. The C(5)-S(1) bond length is 1.72 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(6)-O(3) bond length is 1.26 Å. The C(6)-O(4) bond length is 1.25 Å. In the seventh C site, C(7) is bonded to one N(1), one N(2), one H(4), and one H(5) atom to form CH2N2 tetrahedra that share a cornercorner with one Cd(1)NO4 square pyramid, corners with two equivalent C(7)H2N2 tetrahedra, and corners with two equivalent C(8)H2N2 tetrahedra. The C(7)-N(1) bond length is 1.51 Å. The C(7)-N(2) bond length is 1.45 Å. The C(7)-H(4) bond length is 0.99 Å. The C(7)-H(5) bond length is 0.99 Å. In the eighth C site, C(8) is bonded to two equivalent N(1) and two equivalent H(6,7) atoms to form CH2N2 tetrahedra that share corners with two equivalent Cd(1)NO4 square pyramids, corners with two equivalent C(7)H2N2 tetrahedra, and corners with two equivalent C(8)H2N2 tetrahedra. Both C(8)-N(1) bond lengths are 1.48 Å. Both C(8)-H(6,7) bond lengths are 0.99 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Cd(1), one C(7), and two equivalent C(8) atoms to form corner-sharing NCdC3 tetrahedra. In the second N site, N(2) is bonded in a trigonal non-coplanar geometry to three equivalent C(7) atoms. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. The H(1)-O(5) bond length is 0.86 Å. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(6,7) is bonded in a single-bond geometry to one C(8) atom. S(1) is bonded in an L-shaped geometry to one C(2) and one C(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(6) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(6) atom. In the fifth O site, O(5) is bonded in a water-like geometry to two equivalent Cd(1) and two equivalent H(1) atoms. Linkers: 3 C1N2CN3CN1CN(C2)C3 ,12 [O]C(=O)c1ccc(C([O])=O)s1. Metal clusters: 3 O.O=[C]O[Cd]1O[C]O[Cd](O[C]=O)O[C]O1 ,6 [Cd]. The MOF has largest included sphere 5.26 A, density 1.46 g/cm3, surface area 3435.28 m2/g, accessible volume 0.40 cm3/g
VERPOZ_clean
(Mn4C21N15H18O7)2(CH)42(CH2)3 is Indium-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of one hundred and eight 02329_fluka molecules, eighteen 02329_fluka molecules, thirty-six isobutylene molecules, and twelve Mn4C21N15H18O7 clusters. In each Mn4C21N15H18O7 cluster, there are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one N(1), one N(4), one O(1), one O(2), and one O(3) atom. The Mn(1)-N(1) bond length is 2.18 Å. The Mn(1)-N(4) bond length is 1.99 Å. The Mn(1)-O(1) bond length is 1.87 Å. The Mn(1)-O(2) bond length is 1.93 Å. The Mn(1)-O(3) bond length is 1.88 Å. In the second Mn site, Mn(2) is bonded in an octahedral geometry to three equivalent N(1) and three equivalent N(5) atoms. All Mn(2)-N(1) bond lengths are 2.24 Å. All Mn(2)-N(5) bond lengths are 2.29 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(6) and one O(1) atom. The C(1)-C(6) bond length is 1.42 Å. The C(1)-O(1) bond length is 1.32 Å. In the second C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(4) atom. The C(5)-C(6) bond length is 1.41 Å. The C(5)-H(4) bond length is 0.95 Å. In the third C site, C(6) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(7) atom. The C(6)-C(7) bond length is 1.47 Å. In the fourth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one C(8), and one N(4) atom. The C(7)-C(8) bond length is 1.51 Å. The C(7)-N(4) bond length is 1.30 Å. In the fifth C site, C(8) is bonded in a trigonal non-coplanar geometry to one C(7), one H(5), one H(6), and one H(7) atom. The C(8)-H(5) bond length is 0.98 Å. The C(8)-H(6) bond length is 0.98 Å. The C(8)-H(7) bond length is 0.98 Å. In the sixth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(8) atom. The C(9)-N(5) bond length is 1.34 Å. The C(9)-H(8) bond length is 0.95 Å. In the seventh C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(11) atom. The C(13)-N(5) bond length is 1.34 Å. The C(13)-H(11) bond length is 0.95 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one N(2) atom. The N(1)-N(2) bond length is 1.20 Å. In the second N site, N(2) is bonded in a linear geometry to one N(1) and one N(3) atom. The N(2)-N(3) bond length is 1.16 Å. In the third N site, N(3) is bonded in a single-bond geometry to one N(2) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Mn(1), one C(7), and one O(2) atom. The N(4)-O(2) bond length is 1.39 Å. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Mn(2), one C(13), and one C(9) atom. There are six inequivalent H sites. In the first H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(7) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(8) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(11) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one N(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to three equivalent Mn(1) atoms. Linkers: 36 C/C(=N\[O])c1ccccc1[O] ,19 c1cc(CCCc2ccncc2)ccn1. Metal clusters: 48 [Mn]. The MOF has largest included sphere 5.42 A, density 1.29 g/cm3, surface area 4299.38 m2/g, accessible volume 0.32 cm3/g
CAZNEY_clean
(CoC8H4O4)3(CH)12C16H16O7 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of forty-eight 02329_fluka molecules, four schembl9144749 molecules, and four CoC8H4O4 clusters. In each CoC8H4O4 cluster, there are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(5), one O(6), one O(7), and one O(9) atom to form distorted corner-sharing CoO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 78°. The Co(1)-O(5) bond length is 1.94 Å. The Co(1)-O(6) bond length is 1.99 Å. The Co(1)-O(7) bond length is 2.52 Å. The Co(1)-O(9) bond length is 1.96 Å. In the second Co site, Co(2) is bonded to two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms to form corner-sharing CoO6 octahedra. Both Co(2)-O(4) bond lengths are 2.04 Å. Both Co(2)-O(7) bond lengths are 2.11 Å. Both Co(2)-O(8) bond lengths are 2.07 Å. There are twelve inequivalent C sites. In the first C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(10,11) atom. The C(8)-C(9) bond length is 1.37 Å. The C(8)-H(10,11) bond length is 0.93 Å. In the second C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(8) atom. The C(9)-C(10) bond length is 1.37 Å. The C(9)-C(12) bond length is 1.49 Å. In the third C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(10,11) atom. The C(10)-H(10,11) bond length is 0.93 Å. In the fourth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(4), and one O(5) atom. The C(12)-O(4) bond length is 1.24 Å. The C(12)-O(5) bond length is 1.27 Å. In the fifth C site, C(15) is bonded in a distorted single-bond geometry to one C(16) and one H(14) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-H(14) bond length is 0.93 Å. In the sixth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(19) atom. The C(16)-C(17) bond length is 1.37 Å. The C(16)-C(19) bond length is 1.49 Å. In the seventh C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(15) atom. The C(17)-H(15) bond length is 0.93 Å. In the eighth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(6), and one O(7) atom. The C(19)-O(6) bond length is 1.27 Å. The C(19)-O(7) bond length is 1.23 Å. In the ninth C site, C(22) is bonded in a distorted single-bond geometry to one C(23) and one H(18) atom. The C(22)-C(23) bond length is 1.36 Å. The C(22)-H(18) bond length is 0.93 Å. In the tenth C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(26) atom. The C(23)-C(24) bond length is 1.37 Å. The C(23)-C(26) bond length is 1.50 Å. In the eleventh C site, C(24) is bonded in a distorted single-bond geometry to one C(23) and one H(19) atom. The C(24)-H(19) bond length is 0.93 Å. In the twelfth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(8), and one O(9) atom. The C(26)-O(8) bond length is 1.26 Å. The C(26)-O(9) bond length is 1.26 Å. There are five inequivalent H sites. In the first H site, H(10,11) is bonded in a single-bond geometry to one C(8) atom. In the second H site, H(14) is bonded in a single-bond geometry to one C(15) atom. In the third H site, H(15) is bonded in a single-bond geometry to one C(17) atom. In the fourth H site, H(18) is bonded in a single-bond geometry to one C(22) atom. In the fifth H site, H(19) is bonded in a single-bond geometry to one C(24) atom. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(12) atom. In the second O site, O(7) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one C(19) atom. In the third O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(26) atom. In the fourth O site, O(6) is bonded in a water-like geometry to one Co(1) and one C(19) atom. In the fifth O site, O(9) is bonded in a bent 120 degrees geometry to one Co(1) and one C(26) atom. In the sixth O site, O(4) is bonded in a bent 150 degrees geometry to one Co(2) and one C(12) atom. Linkers: 2 [O]C(=O)c1ccc(OCC(COCC(COc2ccc(C([O])=O)cc2)(COc2ccc(C([O])=O)cc2)COc2ccc(C([O])=O)cc2)(COc2ccc(C([O])=O)cc2)COc2ccc(C([O])=O)cc2)cc1. Metal clusters: 2 [C]1O[Co]2O[C]O[Co]34(O1)(O[C]O2)O[C]O[Co](O[C]O3)O[C]O4. RCSR code: pts. The MOF has largest included sphere 6.26 A, density 0.83 g/cm3, surface area 4402.88 m2/g, accessible volume 0.79 cm3/g
DADNUU_clean
Gd2FeC4H2(S2O11)2 crystallizes in the monoclinic C2/c space group. Gd(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(9) atom. The Gd(1)-O(1) bond length is 2.32 Å. The Gd(1)-O(11) bond length is 2.43 Å. The Gd(1)-O(2) bond length is 2.44 Å. The Gd(1)-O(3) bond length is 2.30 Å. The Gd(1)-O(4) bond length is 2.36 Å. The Gd(1)-O(5) bond length is 2.35 Å. The Gd(1)-O(6) bond length is 2.55 Å. The Gd(1)-O(9) bond length is 2.44 Å. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra. Both Fe(1)-O(1) bond lengths are 2.05 Å. Both Fe(1)-O(2) bond lengths are 2.23 Å. Both Fe(1)-O(7) bond lengths are 2.08 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(7) atom. The C(1)-O(3) bond length is 1.23 Å. The C(1)-O(7) bond length is 1.24 Å. In the second C site, C(2) is bonded in a distorted water-like geometry to one H(1) and one O(1) atom. The C(2)-H(1) bond length is 0.98 Å. The C(2)-O(1) bond length is 1.42 Å. H(1) is bonded in a single-bond geometry to one C(2) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form SO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 46°. The S(1)-O(2) bond length is 1.49 Å. The S(1)-O(4) bond length is 1.48 Å. The S(1)-O(6) bond length is 1.49 Å. The S(1)-O(8) bond length is 1.43 Å. In the second S site, S(2) is bonded in a tetrahedral geometry to one O(10), one O(11), one O(5), and one O(9) atom. The S(2)-O(10) bond length is 1.44 Å. The S(2)-O(11) bond length is 1.46 Å. The S(2)-O(5) bond length is 1.45 Å. The S(2)-O(9) bond length is 1.46 Å. There are eleven inequivalent O sites. In the first O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(1) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to one Gd(1), one Fe(1), and one C(2) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to one Gd(1), one Fe(1), and one S(1) atom. In the fourth O site, O(3) is bonded in a bent 120 degrees geometry to one Gd(1) and one C(1) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one Gd(1) and one S(1) atom. In the sixth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one S(2) atom. In the seventh O site, O(8) is bonded in a single-bond geometry to one S(1) atom. In the eighth O site, O(9) is bonded in a distorted water-like geometry to one Gd(1) and one S(2) atom. In the ninth O site, O(10) is bonded in a single-bond geometry to one S(2) atom. In the tenth O site, O(11) is bonded in a distorted water-like geometry to one Gd(1) and one S(2) atom. In the eleventh O site, O(6) is bonded in a distorted single-bond geometry to one Gd(1) and one S(1) atom. Linkers: 3 [O]C(=O)[C@@H]([O])[C@@H]([O])C([O])=O. Metal clusters: 8 [Gd] ,4 [Fe]. The MOF has largest included sphere 4.78 A, density 1.86 g/cm3, surface area 2301.02 m2/g, accessible volume 0.28 cm3/g
NIGNUO_clean
Co6C32H16O21(C5H3)8 is Indium-derived structured and crystallizes in the cubic Im-3 space group. The structure is zero-dimensional and consists of sixteen 1,3,5-triisopropenyl benzene molecules and six Co6C32H16O21 clusters. In each Co6C32H16O21 cluster, there are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(5), and two equivalent O(2) atoms. The Co(1)-O(3) bond length is 1.72 Å. The Co(1)-O(4) bond length is 2.06 Å. The Co(1)-O(5) bond length is 2.21 Å. Both Co(1)-O(2) bond lengths are 2.06 Å. In the second Co site, Co(2) is bonded in a square pyramidal geometry to one O(3) and four equivalent O(1) atoms. The Co(2)-O(3) bond length is 2.17 Å. All Co(2)-O(1) bond lengths are 2.08 Å. There are four inequivalent C sites. In the first C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(3) atom. The C(5)-C(6) bond length is 1.40 Å. The C(5)-H(3) bond length is 0.93 Å. In the second C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(9) atom. The C(6)-C(7) bond length is 1.37 Å. The C(6)-C(9) bond length is 1.50 Å. In the third C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the fourth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(1), and one O(2) atom. The C(9)-O(1) bond length is 1.23 Å. The C(9)-O(2) bond length is 1.28 Å. There are two inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(7) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a square co-planar geometry to four equivalent Co(1) atoms. In the second O site, O(4) is bonded in a water-like geometry to two equivalent Co(1) atoms. In the third O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(9) atom. In the fourth O site, O(2) is bonded in a bent 120 degrees geometry to one Co(1) and one C(9) atom. In the fifth O site, O(3) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(1) atoms. Linkers: 8 [O]C(=O)c1ccc(-c2cc(-c3ccc(C([O])=O)cc3)cc(-c3ccc(C([O])=O)cc3)c2)cc1. Metal clusters: 3 [C]1O[Co]23O[C]O[Co]4(O1)O[Co]1(O[C]O2)(O[C]O3)O[Co]23O[C]O[Co]5(O[C]O2)O[C]O[Co](O[C]O5)(O3)(O4)O1. RCSR code: the. The MOF has largest included sphere 16.89 A, density 0.77 g/cm3, surface area 4080.63 m2/g, accessible volume 0.84 cm3/g
MIVNUB_clean
LuC8NH3O6 crystallizes in the monoclinic P2_1/c space group. Lu(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Lu(1)-O(1) bond length is 2.26 Å. The Lu(1)-O(2) bond length is 2.24 Å. The Lu(1)-O(3) bond length is 2.30 Å. The Lu(1)-O(4) bond length is 2.45 Å. The Lu(1)-O(5) bond length is 2.35 Å. The Lu(1)-O(6) bond length is 2.33 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(6) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-C(6) bond length is 1.50 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(2) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(7) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-C(7) bond length is 1.49 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(1), and one H(3) atom. The C(5)-N(1) bond length is 1.33 Å. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(6)-O(1) bond length is 1.28 Å. The C(6)-O(2) bond length is 1.23 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(7)-O(3) bond length is 1.28 Å. The C(7)-O(4) bond length is 1.26 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(8)-O(5) bond length is 1.26 Å. The C(8)-O(6) bond length is 1.23 Å. N(1) is bonded in a bent 120 degrees geometry to one C(1) and one C(5) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Lu(1) and one C(6) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Lu(1) and one C(6) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one Lu(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Lu(1) and one C(7) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Lu(1) and one C(8) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Lu(1) and one C(8) atom. Linkers: 4 [O]C(=O)c1cncc(C([O])=O)c1 ,1 [O]C(=O)C([O])=O. Metal clusters: 4 [Lu]. The MOF has largest included sphere 3.84 A, density 2.33 g/cm3, surface area 2442.59 m2/g, accessible volume 0.15 cm3/g
WAHNOL_clean
CuH8(C2N)4(C5H3)4 is Indium-derived structured and crystallizes in the cubic Pm-3 space group. The structure is zero-dimensional and consists of eight 1,3,5-triisopropenyl benzene molecules and six CuH8(C2N)4 clusters. In each CuH8(C2N)4 cluster, Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent N(1) atoms. All Cu(1)-N(1) bond lengths are 1.99 Å. There are two inequivalent C sites. In the first C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.39 Å. The C(5)-H(4) bond length is 0.93 Å. In the second C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.39 Å. The C(1)-H(1) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(1), and one C(5) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(5) atom. Linkers: 8 c1cc(-c2cc(-c3ccncc3)cc(-c3ccncc3)c2)ccn1. Metal clusters: 6 [Cu]. The MOF has largest included sphere 16.16 A, density 0.50 g/cm3, surface area 5062.06 m2/g, accessible volume 1.40 cm3/g
DIBJIJ_clean
Eu6C18H20(S2O9)3(H9(C8N)2)4(C3H2SO3)2 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight C3H2SO3 clusters, four Eu6C18H20(S2O9)3 clusters, and eight H9(C8N)2 clusters. In each C3H2SO3 cluster, there are three inequivalent C sites. In the first C site, C(29) is bonded in a distorted single-bond geometry to one C(30) and one H(16,17) atom. The C(29)-C(30) bond length is 1.38 Å. The C(29)-H(16,17) bond length is 0.95 Å. In the second C site, C(30) is bonded in a trigonal planar geometry to one C(29), one C(31), and one S(2) atom. The C(30)-C(31) bond length is 1.40 Å. The C(30)-S(2) bond length is 1.76 Å. In the third C site, C(31) is bonded in a distorted single-bond geometry to one C(30) and one H(16,17) atom. The C(31)-H(16,17) bond length is 0.95 Å. H(16,17) is bonded in a single-bond geometry to one C(29) atom. S(2) is bonded in a distorted trigonal non-coplanar geometry to one C(30), one O(10), one O(8), and one O(9) atom. The S(2)-O(10) bond length is 1.46 Å. The S(2)-O(8) bond length is 1.44 Å. The S(2)-O(9) bond length is 1.47 Å. There are three inequivalent O sites. In the first O site, O(8) is bonded in a single-bond geometry to one S(2) atom. In the second O site, O(9) is bonded in a single-bond geometry to one S(2) atom. In the third O site, O(10) is bonded in a single-bond geometry to one S(2) atom. In each Eu6C18H20(S2O9)3 cluster, there are three inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 8-coordinate geometry to one O(1), one O(13), one O(17), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Eu(1)-O(1) bond length is 2.38 Å. The Eu(1)-O(13) bond length is 2.48 Å. The Eu(1)-O(17) bond length is 2.49 Å. The Eu(1)-O(2) bond length is 2.36 Å. The Eu(1)-O(3) bond length is 2.40 Å. The Eu(1)-O(4) bond length is 2.39 Å. The Eu(1)-O(5) bond length is 2.84 Å. The Eu(1)-O(6) bond length is 2.54 Å. In the second Eu site, Eu(2) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(17), one O(2), one O(3), and one O(4) atom. The Eu(2)-O(1) bond length is 2.40 Å. The Eu(2)-O(12) bond length is 2.63 Å. The Eu(2)-O(17) bond length is 2.60 Å. The Eu(2)-O(2) bond length is 2.38 Å. The Eu(2)-O(3) bond length is 2.38 Å. The Eu(2)-O(4) bond length is 2.41 Å. In the third Eu site, Eu(3) is bonded in a 6-coordinate geometry to one O(1), one O(15), one O(17), one O(2), one O(3), and one O(4) atom. The Eu(3)-O(1) bond length is 2.36 Å. The Eu(3)-O(15) bond length is 2.46 Å. The Eu(3)-O(17) bond length is 2.61 Å. The Eu(3)-O(2) bond length is 2.42 Å. The Eu(3)-O(3) bond length is 2.38 Å. The Eu(3)-O(4) bond length is 2.41 Å. There are nine inequivalent C sites. In the first C site, C(23) is bonded in a distorted single-bond geometry to one C(24) and one H(12,13) atom. The C(23)-C(24) bond length is 1.37 Å. The C(23)-H(12,13) bond length is 0.95 Å. In the second C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one S(1) atom. The C(24)-C(25) bond length is 1.36 Å. The C(24)-S(1) bond length is 1.77 Å. In the third C site, C(25) is bonded in a distorted single-bond geometry to one C(24) and one H(12,13) atom. The C(25)-H(12,13) bond length is 0.95 Å. In the fourth C site, C(37) is bonded in a distorted single-bond geometry to one C(36) and one H(21) atom. The C(37)-C(36) bond length is 1.38 Å. The C(37)-H(21) bond length is 0.95 Å. In the fifth C site, C(41) is bonded in a distorted single-bond geometry to one C(42) and one H(24) atom. The C(41)-C(42) bond length is 1.36 Å. The C(41)-H(24) bond length is 0.95 Å. In the sixth C site, C(42) is bonded in a trigonal planar geometry to one C(41), one C(43), and one S(4) atom. The C(42)-C(43) bond length is 1.37 Å. The C(42)-S(4) bond length is 1.77 Å. In the seventh C site, C(43) is bonded in a distorted single-bond geometry to one C(42) and one H(25) atom. The C(43)-H(25) bond length is 0.95 Å. In the eighth C site, C(35) is bonded in a distorted single-bond geometry to one C(36) and one H(20) atom. The C(35)-C(36) bond length is 1.38 Å. The C(35)-H(20) bond length is 0.95 Å. In the ninth C site, C(36) is bonded in a trigonal planar geometry to one C(35), one C(37), and one S(3) atom. The C(36)-S(3) bond length is 1.77 Å. There are nine inequivalent H sites. In the first H site, H(12,13) is bonded in a single-bond geometry to one C(23) atom. In the second H site, H(20) is bonded in a single-bond geometry to one C(35) atom. In the third H site, H(21) is bonded in a single-bond geometry to one C(37) atom. In the fourth H site, H(24) is bonded in a single-bond geometry to one C(41) atom. In the fifth H site, H(27) is bonded in a single-bond geometry to one O(1) atom. The H(27)-O(1) bond length is 0.86 Å. In the sixth H site, H(28) is bonded in a single-bond geometry to one O(2) atom. The H(28)-O(2) bond length is 0.83 Å. In the seventh H site, H(29) is bonded in a single-bond geometry to one O(3) atom. The H(29)-O(3) bond length is 0.89 Å. In the eighth H site, H(30) is bonded in a single-bond geometry to one O(4) atom. The H(30)-O(4) bond length is 0.82 Å. In the ninth H site, H(25) is bonded in a single-bond geometry to one C(43) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one C(24), one O(5), one O(6), and one O(7) atom. The S(1)-O(5) bond length is 1.46 Å. The S(1)-O(6) bond length is 1.46 Å. The S(1)-O(7) bond length is 1.46 Å. In the second S site, S(3) is bonded in a distorted trigonal non-coplanar geometry to one C(36), one O(11), one O(12), and one O(13) atom. The S(3)-O(11) bond length is 1.46 Å. The S(3)-O(12) bond length is 1.46 Å. The S(3)-O(13) bond length is 1.46 Å. In the third S site, S(4) is bonded in a distorted trigonal non-coplanar geometry to one C(42), one O(14), one O(15), and one O(16) atom. The S(4)-O(14) bond length is 1.45 Å. The S(4)-O(15) bond length is 1.47 Å. The S(4)-O(16) bond length is 1.45 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Eu(1), one Eu(2), one Eu(3), and one H(27) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Eu(1), one Eu(2), one Eu(3), and one H(28) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Eu(1), one Eu(2), one Eu(3), and one H(29) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Eu(1), one Eu(2), one Eu(3), and one H(30) atom. In the fifth O site, O(11) is bonded in a single-bond geometry to one S(3) atom. In the sixth O site, O(12) is bonded in a distorted single-bond geometry to one Eu(2) and one S(3) atom. In the seventh O site, O(13) is bonded in a distorted single-bond geometry to one Eu(1) and one S(3) atom. In the eighth O site, O(14) is bonded in a single-bond geometry to one S(4) atom. In the ninth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Eu(3) and one S(4) atom. In the tenth O site, O(16) is bonded in a single-bond geometry to one S(4) atom. In the eleventh O site, O(17) is bonded in an octahedral geometry to two equivalent Eu(1), two equivalent Eu(2), and two equivalent Eu(3) atoms. In the twelfth O site, O(5) is bonded in a single-bond geometry to one Eu(1) and one S(1) atom. In the thirteenth O site, O(6) is bonded in a distorted water-like geometry to one Eu(1) and one S(1) atom. In the fourteenth O site, O(7) is bonded in a single-bond geometry to one S(1) atom. In each H9(C8N)2 cluster, there are thirty-two inequivalent C sites. In the first C site, C(17) is bonded in a distorted trigonal planar geometry to one C(18), one C(20), and one N(4) atom. The C(17)-C(18) bond length is 1.45 Å. The C(17)-C(20) bond length is 1.40 Å. The C(17)-N(4) bond length is 1.36 Å. In the second C site, C(1) is bonded in a distorted single-bond geometry to one C(2), one C(5), and one N(1) atom. The C(1)-C(2) bond length is 1.42 Å. The C(1)-C(5) bond length is 1.39 Å. The C(1)-N(1) bond length is 1.37 Å. In the third C site, C(5) is bonded in a trigonal planar geometry to one C(1), one C(21), and one C(6) atom. The C(5)-C(21) bond length is 1.50 Å. The C(5)-C(6) bond length is 1.40 Å. In the fourth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(9), and one N(2) atom. The C(6)-C(9) bond length is 1.45 Å. The C(6)-N(2) bond length is 1.38 Å. In the fifth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one N(2) atom. The C(7)-C(10) bond length is 1.41 Å. The C(7)-C(8) bond length is 1.46 Å. The C(7)-N(2) bond length is 1.37 Å. In the sixth C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(4) atom. The C(8)-H(4) bond length is 0.95 Å. In the seventh C site, C(9) is bonded in a distorted single-bond geometry to one C(6) and one H(5) atom. The C(9)-H(5) bond length is 0.95 Å. In the eighth C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(2) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-H(2) bond length is 0.95 Å. In the ninth C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(3) atom. The C(3)-C(4) bond length is 1.42 Å. The C(3)-H(3) bond length is 0.95 Å. In the tenth C site, C(4) is bonded in a distorted single-bond geometry to one C(20), one C(3), and one N(1) atom. The C(4)-C(20) bond length is 1.40 Å. The C(4)-N(1) bond length is 1.37 Å. In the eleventh C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(27), and one C(7) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-C(27) bond length is 1.48 Å. In the twelfth C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(14), and one N(3) atom. The C(11)-C(14) bond length is 1.44 Å. The C(11)-N(3) bond length is 1.37 Å. In the thirteenth C site, C(12) is bonded in a distorted single-bond geometry to one C(13), one C(15), and one N(3) atom. The C(12)-C(13) bond length is 1.43 Å. The C(12)-C(15) bond length is 1.40 Å. The C(12)-N(3) bond length is 1.37 Å. In the fourteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one C(19), and one N(4) atom. The C(16)-C(15) bond length is 1.40 Å. The C(16)-C(19) bond length is 1.46 Å. The C(16)-N(4) bond length is 1.37 Å. In the fifteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17) and one H(9) atom. The C(18)-H(9) bond length is 0.95 Å. In the sixteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(16) and one H(10) atom. The C(19)-H(10) bond length is 0.95 Å. In the seventeenth C site, C(21) is bonded in a trigonal planar geometry to one C(22), one C(26), and one C(5) atom. The C(21)-C(22) bond length is 1.38 Å. The C(21)-C(26) bond length is 1.38 Å. In the eighteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(21) and one H(11) atom. The C(22)-H(11) bond length is 0.95 Å. In the nineteenth C site, C(26) is bonded in a distorted single-bond geometry to one C(21) and one H(14) atom. The C(26)-H(14) bond length is 0.95 Å. In the twentieth C site, C(28) is bonded in a distorted single-bond geometry to one C(27) and one H(15,18) atom. The C(28)-C(27) bond length is 1.40 Å. The C(28)-H(15,18) bond length is 0.95 Å. In the twenty-first C site, C(33) is bonded in a trigonal planar geometry to one C(15), one C(34), and one C(38) atom. The C(33)-C(15) bond length is 1.50 Å. The C(33)-C(34) bond length is 1.38 Å. The C(33)-C(38) bond length is 1.39 Å. In the twenty-second C site, C(34) is bonded in a distorted single-bond geometry to one C(33) and one H(19) atom. The C(34)-H(19) bond length is 0.95 Å. In the twenty-third C site, C(32) is bonded in a distorted single-bond geometry to one C(27) and one H(15,18) atom. The C(32)-C(27) bond length is 1.39 Å. The C(32)-H(15,18) bond length is 0.95 Å. In the twenty-fourth C site, C(38) is bonded in a distorted single-bond geometry to one C(33) and one H(22) atom. The C(38)-H(22) bond length is 0.95 Å. In the twenty-fifth C site, C(39) is bonded in a trigonal planar geometry to one C(20), one C(40), and one C(44) atom. The C(39)-C(20) bond length is 1.49 Å. The C(39)-C(40) bond length is 1.38 Å. The C(39)-C(44) bond length is 1.37 Å. In the twenty-sixth C site, C(40) is bonded in a distorted single-bond geometry to one C(39) and one H(23) atom. The C(40)-H(23) bond length is 0.95 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one C(10), one C(28), and one C(32) atom. In the twenty-eighth C site, C(44) is bonded in a distorted single-bond geometry to one C(39) and one H(26) atom. The C(44)-H(26) bond length is 0.95 Å. In the twenty-ninth C site, C(20) is bonded in a trigonal planar geometry to one C(17), one C(39), and one C(4) atom. In the thirtieth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(14), and one H(7) atom. The C(13)-C(14) bond length is 1.37 Å. The C(13)-H(7) bond length is 0.95 Å. In the thirty-first C site, C(14) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(8) atom. The C(14)-H(8) bond length is 0.95 Å. In the thirty-second C site, C(15) is bonded in a trigonal planar geometry to one C(12), one C(16), and one C(33) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one C(1), one C(4), and one H(1) atom. The N(1)-H(1) bond length is 0.85 Å. In the second N site, N(2) is bonded in a water-like geometry to one C(6) and one C(7) atom. In the third N site, N(4) is bonded in a water-like geometry to one C(16) and one C(17) atom. In the fourth N site, N(3) is bonded in a distorted trigonal planar geometry to one C(11), one C(12), and one H(6) atom. The N(3)-H(6) bond length is 0.82 Å. There are seventeen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one N(3) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(13) atom. In the seventh H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(18) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(22) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(19) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(26) atom. In the twelfth H site, H(15,18) is bonded in a single-bond geometry to one C(28) atom. In the thirteenth H site, H(19) is bonded in a single-bond geometry to one C(34) atom. In the fourteenth H site, H(22) is bonded in a single-bond geometry to one C(38) atom. In the fifteenth H site, H(23) is bonded in a single-bond geometry to one C(40) atom. In the sixteenth H site, H(26) is bonded in a single-bond geometry to one C(44) atom. In the seventeenth H site, H(8) is bonded in a single-bond geometry to one C(14) atom. Linkers: 4 [O]S([O])([O])c1ccc(-c2c3nc(c(-c4ccc(S([O])([O])[O])cc4)c4ccc([nH]4)c(-c4ccc(S([O])([O])[O])cc4)c4nc(c(-c5ccc([S]=O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1. Metal clusters: 1 O=S(=O)=O.O=S(=O)=O.O=[S@](O[Eu]O)O[Eu](O)(O)O[Eu](O)(O)O[S@@](=O)O[Eu]O.[O][S@@](=O)O[Eu]O.[O][S@@](=O)O[Eu]O ,1 O=S(=O)=O.[O][S@@](=O)O[Eu](O)(O)(O[S@@](=O)O[Eu]O)O[Eu](O)(O)O[S@](=O)O[Eu]O.[O][S@](=O)O[Eu]O.[O][S@](=O)O[Eu]O. RCSR code: sql. The MOF has largest included sphere 6.11 A, density 1.54 g/cm3, surface area 3385.27 m2/g, accessible volume 0.28 cm3/g
PEMRIK_clean
Zn2C28N5H17O8 is Indium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight Zn2C28N5H17O8 clusters. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a square pyramidal geometry to one N(2), one O(1), one O(4), one O(6), and one O(8) atom. The Zn(1)-N(2) bond length is 2.04 Å. The Zn(1)-O(1) bond length is 2.03 Å. The Zn(1)-O(4) bond length is 2.02 Å. The Zn(1)-O(6) bond length is 2.04 Å. The Zn(1)-O(8) bond length is 2.06 Å. In the second Zn site, Zn(2) is bonded in a distorted trigonal bipyramidal geometry to one N(1), one O(2), one O(3), one O(5), and one O(7) atom. The Zn(2)-N(1) bond length is 2.04 Å. The Zn(2)-O(2) bond length is 2.04 Å. The Zn(2)-O(3) bond length is 2.05 Å. The Zn(2)-O(5) bond length is 2.04 Å. The Zn(2)-O(7) bond length is 2.02 Å. There are twenty-eight inequivalent C sites. In the first C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(2,3) atom. The C(7)-C(6) bond length is 1.38 Å. The C(7)-H(2,3) bond length is 0.94 Å. In the second C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(2,3) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(2,3) bond length is 0.94 Å. In the third C site, C(6) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(7) atom. The C(6)-C(1) bond length is 1.50 Å. In the fourth C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(2)-C(3) bond length is 1.50 Å. The C(2)-O(3) bond length is 1.25 Å. The C(2)-O(4) bond length is 1.25 Å. In the fifth C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(8) bond length is 1.38 Å. In the sixth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(1) atom. The C(4)-H(1) bond length is 0.94 Å. In the seventh C site, C(8) is bonded in a distorted single-bond geometry to one C(3) and one H(4) atom. The C(8)-H(4) bond length is 0.94 Å. In the eighth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(7), and one O(8) atom. The C(13)-C(14) bond length is 1.50 Å. The C(13)-O(7) bond length is 1.25 Å. The C(13)-O(8) bond length is 1.26 Å. In the ninth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(16) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-C(16) bond length is 1.40 Å. In the tenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(7,8) atom. The C(15)-H(7,8) bond length is 0.94 Å. In the eleventh C site, C(16) is bonded in a distorted single-bond geometry to one C(14) and one H(7,8) atom. The C(16)-H(7,8) bond length is 0.94 Å. In the twelfth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(12) atom. The C(21)-N(1) bond length is 1.32 Å. The C(21)-H(12) bond length is 0.94 Å. In the thirteenth C site, C(9) is bonded in a bent 120 degrees geometry to one C(10), one O(5), and one O(6) atom. The C(9)-C(10) bond length is 1.50 Å. The C(9)-O(5) bond length is 1.25 Å. The C(9)-O(6) bond length is 1.25 Å. In the fourteenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(9) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-C(12) bond length is 1.39 Å. In the fifteenth C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(5) atom. The C(11)-H(5) bond length is 0.94 Å. In the sixteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(19) and one H(10,11) atom. The C(18)-C(19) bond length is 1.38 Å. The C(18)-H(10,11) bond length is 0.94 Å. In the seventeenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(18), one C(20), and one N(3) atom. The C(19)-C(20) bond length is 1.37 Å. The C(19)-N(3) bond length is 1.42 Å. In the eighteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(19) and one H(10,11) atom. The C(20)-H(10,11) bond length is 0.94 Å. In the nineteenth C site, C(22) is bonded in a distorted trigonal planar geometry to one C(23), one C(24), and one N(4) atom. The C(22)-C(23) bond length is 1.38 Å. The C(22)-C(24) bond length is 1.45 Å. The C(22)-N(4) bond length is 1.33 Å. In the twentieth C site, C(12) is bonded in a distorted single-bond geometry to one C(10) and one H(6) atom. The C(12)-H(6) bond length is 0.94 Å. In the twenty-first C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(22), one N(5), and one H(13) atom. The C(23)-N(5) bond length is 1.34 Å. The C(23)-H(13) bond length is 0.94 Å. In the twenty-second C site, C(24) is bonded in a trigonal planar geometry to one C(22), one C(25), and one C(28) atom. The C(24)-C(25) bond length is 1.38 Å. The C(24)-C(28) bond length is 1.38 Å. In the twenty-third C site, C(25) is bonded in a single-bond geometry to one C(24), one C(26), and one H(14) atom. The C(25)-C(26) bond length is 1.38 Å. The C(25)-H(14) bond length is 0.94 Å. In the twenty-fourth C site, C(26) is bonded in a 3-coordinate geometry to one C(25), one N(2), and one H(15) atom. The C(26)-N(2) bond length is 1.33 Å. The C(26)-H(15) bond length is 0.94 Å. In the twenty-fifth C site, C(27) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(16) atom. The C(27)-N(2) bond length is 1.33 Å. The C(27)-H(16) bond length is 0.94 Å. In the twenty-sixth C site, C(28) is bonded in a distorted single-bond geometry to one C(24) and one H(17) atom. The C(28)-H(17) bond length is 0.94 Å. In the twenty-seventh C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(9) atom. The C(17)-N(1) bond length is 1.32 Å. The C(17)-H(9) bond length is 0.94 Å. In the twenty-eighth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(1), and one O(2) atom. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.24 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(2), one C(17), and one C(21) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(1), one C(26), and one C(27) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one C(19), one N(4), and one N(5) atom. The N(3)-N(4) bond length is 1.34 Å. The N(3)-N(5) bond length is 1.35 Å. In the fourth N site, N(4) is bonded in a water-like geometry to one C(22) and one N(3) atom. In the fifth N site, N(5) is bonded in a distorted water-like geometry to one C(23) and one N(3) atom. There are fourteen inequivalent H sites. In the first H site, H(16) is bonded in a single-bond geometry to one C(27) atom. In the second H site, H(13) is bonded in a single-bond geometry to one C(23) atom. In the third H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(2,3) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(7,8) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(17) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(21) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(25) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(26) atom. In the thirteenth H site, H(17) is bonded in a single-bond geometry to one C(28) atom. In the fourteenth H site, H(10,11) is bonded in a single-bond geometry to one C(18) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(2) atom. In the fifth O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(13) atom. In the sixth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(13) atom. In the seventh O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(9) atom. In the eighth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(9) atom. Linkers: 8 [O]C(=O)c1ccc(C([O])=O)cc1 ,4 c1cc(-c2cnn(-c3ccncc3)n2)ccn1. Metal clusters: 4 [C]1O[Zn]23O[C]O[Zn](O1)(O[C]O2)O[C]O3. The MOF has largest included sphere 6.32 A, density 1.19 g/cm3, surface area 4273.43 m2/g, accessible volume 0.41 cm3/g
NOKPEJ_clean
(CdC3N3H2O2)2(CH2)3 crystallizes in the monoclinic Cc space group. The structure consists of twelve 02329_fluka molecules inside a CdC3N3H2O2 framework. In the CdC3N3H2O2 framework, there are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a pentagonal bipyramidal geometry to one N(2), one N(5), one N(6), one O(1), one O(2), one O(3), and one O(4) atom. The Cd(1)-N(2) bond length is 2.28 Å. The Cd(1)-N(5) bond length is 2.33 Å. The Cd(1)-N(6) bond length is 2.27 Å. The Cd(1)-O(1) bond length is 2.58 Å. The Cd(1)-O(2) bond length is 2.35 Å. The Cd(1)-O(3) bond length is 2.58 Å. The Cd(1)-O(4) bond length is 2.32 Å. In the second Cd site, Cd(2) is bonded in a rectangular see-saw-like geometry to one N(1), one N(3), one N(4), and one O(1) atom. The Cd(2)-N(1) bond length is 2.36 Å. The Cd(2)-N(3) bond length is 2.24 Å. The Cd(2)-N(4) bond length is 2.24 Å. The Cd(2)-O(1) bond length is 2.45 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(2); one N(3); and one H(1,2) atom. The C(1)-N(2) bond length is 1.31 Å. The C(1)-N(3) bond length is 1.35 Å. The C(1)-H(1,2) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(1); one N(3); and one H(1,2) atom. The C(2)-N(1) bond length is 1.32 Å. The C(2)-N(3) bond length is 1.33 Å. The C(2)-H(1,2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(3) atom. The C(3)-N(5) bond length is 1.31 Å. The C(3)-N(6) bond length is 1.33 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(4), one N(6), and one H(4) atom. The C(4)-N(4) bond length is 1.31 Å. The C(4)-N(6) bond length is 1.34 Å. The C(4)-H(4) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(5)-O(1) bond length is 1.26 Å. The C(5)-O(2) bond length is 1.25 Å. In the sixth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(9)-O(3) bond length is 1.25 Å. The C(9)-O(4) bond length is 1.25 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cd(2), one C(2), and one N(2) atom. The N(1)-N(2) bond length is 1.38 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(1), and one N(1) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Cd(2), one C(1), and one C(2) atom. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Cd(2), one C(4), and one N(5) atom. The N(4)-N(5) bond length is 1.37 Å. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(3), and one N(4) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(3), and one C(4) atom. There are three inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cd(1), one Cd(2), and one C(5) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Cd(1) and one C(5) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Cd(1) and one C(9) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Cd(1) and one C(9) atom. Linkers: 2 [O]C(=O)CCCC([O])=O ,3 [N]1=CN=NC=1 ,1 C1=NN=C[N]1. Metal clusters: 2 O=[C]O[Cd]12N=N[Cd](N=N1)O[C]O2. The MOF has largest included sphere 4.49 A, density 1.64 g/cm3, surface area 3309.31 m2/g, accessible volume 0.29 cm3/g
COQLAX_clean
Ag2C37P4H24O3(C7H4)2(CH)24 crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of four hundred and thirty-two 02329_fluka molecules, eighteen Ag2C37P4H24O3 clusters, and eighteen C7H4 clusters. In each Ag2C37P4H24O3 cluster, Ag(1) is bonded in a distorted trigonal planar geometry to one P(1), one P(2), and one O(1) atom. The Ag(1)-P(1) bond length is 2.44 Å. The Ag(1)-P(2) bond length is 2.46 Å. The Ag(1)-O(1) bond length is 2.41 Å. There are nineteen inequivalent C sites. In the first C site, C(37) is bonded in a distorted single-bond geometry to one C(32) and one H(28) atom. The C(37)-C(32) bond length is 1.36 Å. The C(37)-H(28) bond length is 0.95 Å. In the second C site, C(38) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. The C(38)-O(2) bond length is 1.22 Å. Both C(38)-O(1) bond lengths are 1.28 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(4)-C(5) bond length is 1.42 Å. The C(4)-H(2) bond length is 0.95 Å. In the fourth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one P(1) atom. The C(5)-C(6) bond length is 1.36 Å. The C(5)-P(1) bond length is 1.81 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(6)-H(3) bond length is 0.95 Å. In the sixth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(6) atom. The C(10)-C(11) bond length is 1.35 Å. The C(10)-H(6) bond length is 0.95 Å. In the seventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one P(2) atom. The C(11)-C(12) bond length is 1.35 Å. The C(11)-P(2) bond length is 1.81 Å. In the eighth C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(7) atom. The C(12)-H(7) bond length is 0.95 Å. In the ninth C site, C(14) is bonded in a trigonal planar geometry to one C(15), one C(19), and one P(1) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-C(19) bond length is 1.40 Å. The C(14)-P(1) bond length is 1.80 Å. In the tenth C site, C(15) is bonded in a single-bond geometry to one C(14) and one H(9) atom. The C(15)-H(9) bond length is 0.95 Å. In the eleventh C site, C(20) is bonded in a trigonal planar geometry to one C(21), one C(25), and one P(1) atom. The C(20)-C(21) bond length is 1.41 Å. The C(20)-C(25) bond length is 1.37 Å. The C(20)-P(1) bond length is 1.81 Å. In the twelfth C site, C(21) is bonded in a distorted single-bond geometry to one C(20) and one H(14) atom. The C(21)-H(14) bond length is 0.95 Å. In the thirteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(14) and one H(13) atom. The C(19)-H(13) bond length is 0.95 Å. In the fourteenth C site, C(25) is bonded in a distorted single-bond geometry to one C(20) and one H(18) atom. The C(25)-H(18) bond length is 0.95 Å. In the fifteenth C site, C(26) is bonded in a trigonal planar geometry to one C(27), one C(31), and one P(2) atom. The C(26)-C(27) bond length is 1.35 Å. The C(26)-C(31) bond length is 1.36 Å. The C(26)-P(2) bond length is 1.83 Å. In the sixteenth C site, C(27) is bonded in a distorted single-bond geometry to one C(26) and one H(19) atom. The C(27)-H(19) bond length is 0.95 Å. In the seventeenth C site, C(31) is bonded in a distorted single-bond geometry to one C(26) and one H(23) atom. The C(31)-H(23) bond length is 0.95 Å. In the eighteenth C site, C(32) is bonded in a trigonal planar geometry to one C(33), one C(37), and one P(2) atom. The C(32)-C(33) bond length is 1.35 Å. The C(32)-P(2) bond length is 1.80 Å. In the nineteenth C site, C(33) is bonded in a distorted single-bond geometry to one C(32) and one H(24) atom. The C(33)-H(24) bond length is 0.95 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one Ag(1), one C(14), one C(20), and one C(5) atom to form distorted corner-sharing PAgC3 tetrahedra. In the second P site, P(2) is bonded to one Ag(1), one C(11), one C(26), and one C(32) atom to form distorted corner-sharing PAgC3 tetrahedra. There are twelve inequivalent H sites. In the first H site, H(23) is bonded in a single-bond geometry to one C(31) atom. In the second H site, H(24) is bonded in a single-bond geometry to one C(33) atom. In the third H site, H(28) is bonded in a single-bond geometry to one C(37) atom. In the fourth H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(21) atom. In the eleventh H site, H(18) is bonded in a single-bond geometry to one C(25) atom. In the twelfth H site, H(19) is bonded in a single-bond geometry to one C(27) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ag(1) and one C(38) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(38) atom. In each C7H4 cluster, there are seven inequivalent C sites. In the first C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(7)-C(2) bond length is 1.31 Å. The C(7)-H(4) bond length is 0.95 Å. In the second C site, C(8) is bonded in a trigonal planar geometry to one C(1), one C(13), and one C(9) atom. The C(8)-C(1) bond length is 1.51 Å. The C(8)-C(13) bond length is 1.42 Å. The C(8)-C(9) bond length is 1.36 Å. In the third C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(5) atom. The C(9)-H(5) bond length is 0.95 Å. In the fourth C site, C(13) is bonded in a distorted single-bond geometry to one C(8) and one H(8) atom. The C(13)-H(8) bond length is 0.95 Å. In the fifth C site, C(1) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(8) atom. The C(1)-C(1) bond length is 1.31 Å. The C(1)-C(2) bond length is 1.51 Å. In the sixth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.40 Å. In the seventh C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.95 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(8) is bonded in a single-bond geometry to one C(13) atom. Linkers: 3 c1ccc(P(c2ccccc2)c2ccc([C]([C](c3ccc(P(c4ccccc4)c4ccccc4)cc3)c3ccc(P(c4ccccc4)c4ccccc4)cc3)c3ccc(P(c4ccccc4)c4ccccc4)cc3)cc2)cc1. Metal clusters: . The MOF has largest included sphere 6.52 A, density 1.26 g/cm3, surface area 4983.90 m2/g, accessible volume 0.32 cm3/g
PORVUO_clean
ZnC12H8(NO2)2(C4H3)2(C3H2)2 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four 2,3-dimethyl-1,3-butadiene molecules; eight isobutylene molecules; and four ZnC12H8(NO2)2 clusters. In each ZnC12H8(NO2)2 cluster, Zn(1) is bonded in a tetrahedral geometry to two equivalent N(1) and two equivalent O(1) atoms. Both Zn(1)-N(1) bond lengths are 2.05 Å. Both Zn(1)-O(1) bond lengths are 1.96 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.23 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(7) bond length is 1.39 Å. In the third C site, C(3) is bonded in a single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the fifth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(6) atom. The C(9)-N(1) bond length is 1.35 Å. The C(9)-H(6) bond length is 0.93 Å. In the sixth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(9) atom. The C(13)-N(1) bond length is 1.31 Å. The C(13)-H(9) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(13), and one C(9) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one C(13) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(1) atom. Linkers: 2 c1cc(-c2ccncc2)ccn1 ,2 [O]C(=O)c1ccc(/C=C/c2ccc(C([O])=O)cc2)cc1. Metal clusters: 2 O=[C]O[Zn]O[C]=O. The MOF has largest included sphere 4.68 A, density 1.06 g/cm3, surface area 5036.10 m2/g, accessible volume 0.48 cm3/g
UTEMAJ_clean
MgH4(C2O)4(C3NH2)2 is Indium-derived structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of six 1,2-diisopropenylhydrazine molecules and two MgH4(C2O)4 clusters. In each MgH4(C2O)4 cluster, there are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(4), and one O(6) atom. The Mg(1)-O(1) bond length is 2.11 Å. The Mg(1)-O(2) bond length is 2.18 Å. The Mg(1)-O(4) bond length is 2.01 Å. The Mg(1)-O(6) bond length is 2.03 Å. In the second Mg site, Mg(2) is bonded in an octahedral geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. Both Mg(2)-O(2) bond lengths are 2.12 Å. Both Mg(2)-O(3) bond lengths are 2.04 Å. Both Mg(2)-O(5) bond lengths are 2.05 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(5), and one O(6) atom. The C(1)-C(3) bond length is 1.51 Å. The C(1)-O(5) bond length is 1.24 Å. The C(1)-O(6) bond length is 1.26 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(2)-C(4) bond length is 1.49 Å. The C(2)-O(1) bond length is 1.26 Å. The C(2)-O(2) bond length is 1.27 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(12), and one C(5) atom. The C(3)-C(12) bond length is 1.36 Å. The C(3)-C(5) bond length is 1.40 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(17), one C(2), and one C(8) atom. The C(4)-C(17) bond length is 1.38 Å. The C(4)-C(8) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(3) and one H(1) atom. The C(5)-H(1) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(13), one C(14), and one C(20) atom. The C(6)-C(13) bond length is 1.37 Å. The C(6)-C(14) bond length is 1.51 Å. The C(6)-C(20) bond length is 1.38 Å. In the seventh C site, C(8) is bonded in a single-bond geometry to one C(4) and one H(3,9) atom. The C(8)-H(3,9) bond length is 0.93 Å. In the eighth C site, C(12) is bonded in a distorted single-bond geometry to one C(3) and one H(6) atom. The C(12)-H(6) bond length is 0.93 Å. In the ninth C site, C(13) is bonded in a distorted single-bond geometry to one C(6) and one H(7) atom. The C(13)-H(7) bond length is 0.93 Å. In the tenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(14)-O(3) bond length is 1.26 Å. The C(14)-O(4) bond length is 1.25 Å. In the eleventh C site, C(17) is bonded in a distorted single-bond geometry to one C(4) and one H(3,9) atom. The C(17)-H(3,9) bond length is 0.93 Å. In the twelfth C site, C(20) is bonded in a distorted single-bond geometry to one C(6) and one H(11) atom. The C(20)-H(11) bond length is 0.93 Å. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(3,9) is bonded in a single-bond geometry to one C(8) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(13) atom. In the fifth H site, H(11) is bonded in a single-bond geometry to one C(20) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Mg(1) and one C(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one Mg(2), and one C(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mg(2) and one C(14) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one C(14) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mg(2) and one C(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(1) atom. Linkers: 7 [O]C(=O)c1ccc([N][N]c2ccc(C([O])=O)cc2)cc1. Metal clusters: 2 O=[C]O[Mg]O[C]O[Mg]O[C]O[Mg]O[C]=O.[O][C]=O.[O][C]=O. RCSR code: cds. The MOF has largest included sphere 8.10 A, density 0.73 g/cm3, surface area 4897.85 m2/g, accessible volume 0.95 cm3/g
JOKWOV_clean
Zn2P2HO8 crystallizes in the triclinic P-1 space group. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The Zn(1)-O(1) bond length is 1.89 Å. The Zn(1)-O(2) bond length is 1.97 Å. The Zn(1)-O(3) bond length is 1.92 Å. In the second Zn site, Zn(2) is bonded in a trigonal non-coplanar geometry to one O(4), one O(5), and one O(6) atom. The Zn(2)-O(4) bond length is 1.93 Å. The Zn(2)-O(5) bond length is 1.95 Å. The Zn(2)-O(6) bond length is 1.94 Å. In the third Zn site, Zn(3) is bonded to one O(10), one O(7), one O(8), and one O(9) atom to form ZnO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Zn(3)-O(10) bond length is 1.94 Å. The Zn(3)-O(7) bond length is 1.95 Å. The Zn(3)-O(8) bond length is 1.92 Å. The Zn(3)-O(9) bond length is 1.95 Å. In the fourth Zn site, Zn(4) is bonded to one O(11), one O(12), one O(13), and one O(14) atom to form ZnO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The Zn(4)-O(11) bond length is 1.97 Å. The Zn(4)-O(12) bond length is 1.94 Å. The Zn(4)-O(13) bond length is 1.91 Å. The Zn(4)-O(14) bond length is 1.92 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(13), and one O(3) atom to form PO4 tetrahedra that share a cornercorner with one Zn(3)O4 tetrahedra and a cornercorner with one Zn(4)O4 tetrahedra. The P(1)-O(1) bond length is 1.50 Å. The P(1)-O(10) bond length is 1.53 Å. The P(1)-O(13) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(14), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Zn(3)O4 tetrahedra and a cornercorner with one Zn(4)O4 tetrahedra. The P(2)-O(14) bond length is 1.52 Å. The P(2)-O(5) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.55 Å. The P(2)-O(8) bond length is 1.53 Å. In the third P site, P(3) is bonded to one O(16), one O(4), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Zn(3)O4 tetrahedra. The P(3)-O(16) bond length is 1.58 Å. The P(3)-O(4) bond length is 1.52 Å. The P(3)-O(7) bond length is 1.50 Å. The P(3)-O(9) bond length is 1.53 Å. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(15), and one O(2) atom to form PO4 tetrahedra that share corners with two equivalent Zn(4)O4 tetrahedra. The P(4)-O(11) bond length is 1.52 Å. The P(4)-O(12) bond length is 1.50 Å. The P(4)-O(15) bond length is 1.56 Å. The P(4)-O(2) bond length is 1.53 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(15) and one O(3) atom. The H(1)-O(15) bond length is 1.01 Å. The H(1)-O(3) bond length is 1.66 Å. In the second H site, H(2) is bonded in a distorted linear geometry to one O(16) and one O(5) atom. The H(2)-O(16) bond length is 1.01 Å. The H(2)-O(5) bond length is 1.65 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Zn(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Zn(1), one P(1), and one H(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Zn(2), one P(2), and one H(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Zn(3) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Zn(3) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one P(1) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Zn(4) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Zn(4) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Zn(4) and one P(1) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Zn(4) and one P(2) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one P(4) and one H(1) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one P(3) and one H(2) atom. Linkers: 4 [O]P([O])(=O)O ,4 [O]P([O])([O])=O. Metal clusters: 8 [Zn]. The MOF has largest included sphere 5.03 A, density 1.96 g/cm3, surface area 2649.71 m2/g, accessible volume 0.27 cm3/g
MAGVOG02_clean
AgH8(CN)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four AgH8(CN)2 clusters. Ag(1) is bonded in a linear geometry to two equivalent N(1) atoms. Both Ag(1)-N(1) bond lengths are 2.12 Å. C(1) is bonded in a 3-coordinate geometry to one N(1), one H(1), and one H(2) atom. The C(1)-N(1) bond length is 1.46 Å. The C(1)-H(1) bond length is 0.97 Å. The C(1)-H(2) bond length is 0.97 Å. N(1) is bonded in a 2-coordinate geometry to one Ag(1), one C(1), one H(3), and one H(4) atom. The N(1)-H(3) bond length is 0.90 Å. The N(1)-H(4) bond length is 0.90 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(3) is bonded in a single-bond geometry to one N(1) atom. In the third H site, H(4) is bonded in a single-bond geometry to one N(1) atom. In the fourth H site, H(2) is bonded in a single-bond geometry to one C(1) atom. Linkers: 4 NCCN. Metal clusters: 4 [Ag]. The MOF has largest included sphere 3.76 A, density 1.79 g/cm3, surface area 3373.06 m2/g, accessible volume 0.26 cm3/g
COWMAD_clean
Dy(CO2)3(CH2)3(CH)3 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve 02329_fluka molecules, twelve 02329_fluka molecules, and two Dy(CO2)3 clusters. In each Dy(CO2)3 cluster, Dy(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms. The Dy(1)-O(1) bond length is 2.46 Å. The Dy(1)-O(2) bond length is 2.41 Å. The Dy(1)-O(4) bond length is 2.47 Å. The Dy(1)-O(5) bond length is 2.41 Å. The Dy(1)-O(6) bond length is 2.40 Å. There is one shorter (2.36 Å) and one longer (2.59 Å) Dy(1)-O(3) bond length. There are three inequivalent C sites. In the first C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(7)-O(1) bond length is 1.23 Å. The C(7)-O(2) bond length is 1.28 Å. In the second C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(8)-O(5) bond length is 1.26 Å. The C(8)-O(6) bond length is 1.23 Å. In the third C site, C(9) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(9)-O(3) bond length is 1.27 Å. The C(9)-O(4) bond length is 1.24 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Dy(1) and one C(7) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Dy(1) and one C(7) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Dy(1) and one C(9) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Dy(1) and one C(9) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one Dy(1) and one C(8) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one Dy(1) and one C(8) atom. Linkers: 4 [O]C(=O)[C@H]1C[C@@H](C([O])=O)C[C@@H](C([O])=O)C1. Metal clusters: 2 [C]1O[Dy]23(O1)(O[C]O2)O[C]O[Dy]12(O[C]O1)(O[C]O2)O[C]O3. RCSR code: rtl. The MOF has largest included sphere 6.74 A, density 1.22 g/cm3, surface area 2976.48 m2/g, accessible volume 0.50 cm3/g
EPEYAB_clean
CuC14NH7O5(CH)2 crystallizes in the trigonal R-3 space group. The structure consists of thirty-six 02329_fluka molecules inside a CuC14NH7O5 framework. In the CuC14NH7O5 framework, Cu(1) is bonded in a distorted square co-planar geometry to one O(1), one O(2), one O(3), and one O(4) atom. The Cu(1)-O(1) bond length is 1.99 Å. The Cu(1)-O(2) bond length is 1.99 Å. The Cu(1)-O(3) bond length is 1.97 Å. The Cu(1)-O(4) bond length is 1.96 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(1), and one O(2) atom. The C(1)-C(5) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(2)-C(3) bond length is 1.50 Å. The C(2)-O(3) bond length is 1.27 Å. The C(2)-O(4) bond length is 1.24 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-C(8) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(1) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(1) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(1), one C(4), and one C(6) atom. The C(5)-C(6) bond length is 1.40 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(5), one C(7), and one H(2) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one C(8), and one N(1) atom. The C(7)-C(8) bond length is 1.40 Å. The C(7)-N(1) bond length is 1.42 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(3), one C(7), and one H(3) atom. The C(8)-H(3) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a 2-coordinate geometry to one C(12), one N(1), and one O(5) atom. The C(9)-C(12) bond length is 1.49 Å. The C(9)-N(1) bond length is 1.39 Å. The C(9)-O(5) bond length is 1.18 Å. In the tenth C site, C(10) is bonded in a 3-coordinate geometry to one C(11); one N(1); and two equivalent H(4,5) atoms. The C(10)-C(11) bond length is 1.49 Å. The C(10)-N(1) bond length is 1.45 Å. Both C(10)-H(4,5) bond lengths are 0.97 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(16) atom. The C(11)-C(12) bond length is 1.36 Å. The C(11)-C(16) bond length is 1.40 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(9) atom. The C(12)-C(13) bond length is 1.39 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12) and one H(6) atom. The C(13)-H(6) bond length is 0.93 Å. In the fourteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(11) and one H(9) atom. The C(16)-H(9) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one C(10), one C(7), and one C(9) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(4,5) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(16) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cu(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cu(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(9) atom. Linkers: 18 [O]C(=O)c1cc(C([O])=O)cc(N2Cc3ccccc3C2=O)c1. Metal clusters: 9 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: nbo. The MOF has largest included sphere 8.45 A, density 1.25 g/cm3, surface area 3856.16 m2/g, accessible volume 0.41 cm3/g
TAZLUD_clean
Gd2Cd3H12(C3O2)12 crystallizes in the tetragonal P4_2/ncm space group. Gd(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(4) atoms. Both Gd(1)-O(2) bond lengths are 2.34 Å. Both Gd(1)-O(4) bond lengths are 2.35 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(5) atoms. Both Cd(1)-O(1) bond lengths are 2.22 Å. Both Cd(1)-O(5) bond lengths are 2.26 Å. In the second Cd site, Cd(2) is bonded in a 4-coordinate geometry to four equivalent O(3) atoms. All Cd(2)-O(3) bond lengths are 2.22 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(8), one O(1), and one O(2) atom. The C(1)-C(8) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.22 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(4), one C(7), and one H(1) atom. The C(2)-C(4) bond length is 1.38 Å. The C(2)-C(7) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(4), one C(8), and one H(2) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-C(8) bond length is 1.36 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(6) atom. The C(4)-C(6) bond length is 1.49 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(7), one O(4), and one O(5) atom. The C(5)-C(7) bond length is 1.51 Å. The C(5)-O(4) bond length is 1.24 Å. The C(5)-O(5) bond length is 1.27 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(4), one O(3), and one O(6) atom. The C(6)-O(3) bond length is 1.28 Å. The C(6)-O(6) bond length is 1.23 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(2), one C(5), and one C(9) atom. The C(7)-C(9) bond length is 1.38 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(9) atom. The C(8)-C(9) bond length is 1.38 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(7), one C(8), and one H(3) atom. The C(9)-H(3) bond length is 0.93 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(9) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Gd(1) and one C(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one Cd(2) and one C(6) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Gd(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Cd(1) and one C(5) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(6) atom. Linkers: 16 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 8 [C]1O[Cd]234O[C]O[Gd]2(O1)(O[C]O3)O[C]O4 ,4 O=[C]O[Cd](O[C]=O)(O[C]=O)O[C]=O. RCSR code: mmm. The MOF has largest included sphere 11.12 A, density 0.98 g/cm3, surface area 2993.49 m2/g, accessible volume 0.71 cm3/g
ALIXOJ_clean
Ni2C17H10O9 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(5), one O(8), and one O(9) atom. The Ni(1)-O(2) bond length is 2.00 Å. The Ni(1)-O(5) bond length is 2.06 Å. The Ni(1)-O(8) bond length is 2.04 Å. The Ni(1)-O(9) bond length is 2.08 Å. In the second Ni site, Ni(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(4), one O(7), and one O(9) atom. The Ni(2)-O(1) bond length is 2.00 Å. The Ni(2)-O(4) bond length is 2.08 Å. The Ni(2)-O(7) bond length is 2.02 Å. The Ni(2)-O(9) bond length is 2.07 Å. There are seventeen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(14), one C(2), and one C(6) atom. The C(1)-C(14) bond length is 1.51 Å. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(6) bond length is 1.38 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(7) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-C(7) bond length is 1.51 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(17), one C(4), and one C(6) atom. The C(5)-C(17) bond length is 1.51 Å. The C(5)-C(6) bond length is 1.40 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a water-like geometry to one C(3), one C(8), one H(4), and one H(5) atom. The C(7)-C(8) bond length is 1.54 Å. The C(7)-H(4) bond length is 0.97 Å. The C(7)-H(5) bond length is 0.97 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(13), one C(7), and one C(9) atom. The C(8)-C(13) bond length is 1.38 Å. The C(8)-C(9) bond length is 1.40 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one H(6) atom. The C(9)-C(10) bond length is 1.41 Å. The C(9)-H(6) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(9) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-C(15) bond length is 1.50 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(12), and one H(7) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-H(7) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(16) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-C(16) bond length is 1.51 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(8), and one H(8) atom. The C(13)-H(8) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(14)-O(1) bond length is 1.27 Å. The C(14)-O(2) bond length is 1.25 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(3), and one O(4) atom. The C(15)-O(3) bond length is 1.25 Å. The C(15)-O(4) bond length is 1.26 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(5), and one O(6) atom. The C(16)-O(5) bond length is 1.25 Å. The C(16)-O(6) bond length is 1.27 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(7), and one O(8) atom. The C(17)-O(7) bond length is 1.25 Å. The C(17)-O(8) bond length is 1.26 Å. There are ten inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(13) atom. In the ninth H site, H(9) is bonded in a distorted single-bond geometry to one O(3) atom. The H(9)-O(3) bond length is 0.82 Å. In the tenth H site, H(10) is bonded in a single-bond geometry to one O(9) atom. The H(10)-O(9) bond length is 0.95 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ni(2) and one C(14) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one C(14) atom. In the third O site, O(3) is bonded in a water-like geometry to one C(15) and one H(9) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Ni(2) and one C(15) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ni(1) and one C(16) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(16) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one C(17) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Ni(1) and one C(17) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ni(1), one Ni(2), and one H(10) atom. Linkers: 4 [O]C(=O)c1cc(Cc2cc(C([O])=O)cc(C(=O)O)c2)cc(C([O])=O)c1. Metal clusters: 4 O=[C]O[Ni]1O[C]O[Ni](O)(O[C]O)O[C]O1. RCSR code: crb. The MOF has largest included sphere 7.86 A, density 0.98 g/cm3, surface area 3874.62 m2/g, accessible volume 0.63 cm3/g
FECCIZ_clean
AlPO4 crystallizes in the orthorhombic P2_12_12 space group. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(11), one O(8), and one O(9) atom to form AlO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Al(1)-O(1) bond length is 1.70 Å. The Al(1)-O(11) bond length is 1.76 Å. The Al(1)-O(8) bond length is 1.80 Å. The Al(1)-O(9) bond length is 1.73 Å. In the second Al site, Al(2) is bonded to one O(12), one O(2), one O(6), and one O(7) atom to form AlO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Al(2)-O(12) bond length is 1.76 Å. The Al(2)-O(2) bond length is 1.73 Å. The Al(2)-O(6) bond length is 1.70 Å. The Al(2)-O(7) bond length is 1.82 Å. In the third Al site, Al(3) is bonded to one O(10), one O(3), one O(4), and one O(5) atom to form AlO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Al(3)-O(10) bond length is 1.77 Å. The Al(3)-O(3) bond length is 1.82 Å. The Al(3)-O(4) bond length is 1.82 Å. The Al(3)-O(5) bond length is 1.80 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Al(1)O4 tetrahedra, a cornercorner with one Al(2)O4 tetrahedra, and corners with two equivalent Al(3)O4 tetrahedra. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.63 Å. The P(1)-O(4) bond length is 1.62 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Al(1)O4 tetrahedra, a cornercorner with one Al(3)O4 tetrahedra, and corners with two equivalent Al(2)O4 tetrahedra. The P(2)-O(5) bond length is 1.59 Å. The P(2)-O(6) bond length is 1.48 Å. The P(2)-O(7) bond length is 1.64 Å. The P(2)-O(8) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Al(2)O4 tetrahedra, a cornercorner with one Al(3)O4 tetrahedra, and corners with two equivalent Al(1)O4 tetrahedra. The P(3)-O(10) bond length is 1.55 Å. The P(3)-O(11) bond length is 1.53 Å. The P(3)-O(12) bond length is 1.54 Å. The P(3)-O(9) bond length is 1.49 Å. There are twelve inequivalent O sites. In the first O site, O(9) is bonded in a bent 120 degrees geometry to one Al(1) and one P(3) atom. In the second O site, O(10) is bonded in a bent 150 degrees geometry to one Al(3) and one P(3) atom. In the third O site, O(11) is bonded in a bent 150 degrees geometry to one Al(1) and one P(3) atom. In the fourth O site, O(12) is bonded in a bent 150 degrees geometry to one Al(2) and one P(3) atom. In the fifth O site, O(1) is bonded in a linear geometry to one Al(1) and one P(1) atom. In the sixth O site, O(2) is bonded in a bent 120 degrees geometry to one Al(2) and one P(1) atom. In the seventh O site, O(3) is bonded in a bent 150 degrees geometry to one Al(3) and one P(1) atom. In the eighth O site, O(4) is bonded in a linear geometry to one Al(3) and one P(1) atom. In the ninth O site, O(5) is bonded in a bent 120 degrees geometry to one Al(3) and one P(2) atom. In the tenth O site, O(6) is bonded in a linear geometry to one Al(2) and one P(2) atom. In the eleventh O site, O(7) is bonded in a bent 120 degrees geometry to one Al(2) and one P(2) atom. In the twelfth O site, O(8) is bonded in a bent 150 degrees geometry to one Al(1) and one P(2) atom. Linkers: 12 [O]P([O])([O])=O. Metal clusters: 12 [Al]. The MOF has largest included sphere 5.00 A, density 1.69 g/cm3, surface area 2549.96 m2/g, accessible volume 0.21 cm3/g
GUSCIH_clean
GdNiC14H5(NO5)2CH crystallizes in the triclinic P-1 space group. The structure consists of two 02329_fluka molecules inside a GdNiC14H5(NO5)2 framework. In the GdNiC14H5(NO5)2 framework, Gd(1) is bonded in a 7-coordinate geometry to one O(10), one O(3), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. The Gd(1)-O(10) bond length is 2.43 Å. The Gd(1)-O(3) bond length is 2.30 Å. The Gd(1)-O(5) bond length is 2.48 Å. The Gd(1)-O(6) bond length is 2.56 Å. The Gd(1)-O(7) bond length is 2.46 Å. The Gd(1)-O(8) bond length is 2.53 Å. The Gd(1)-O(9) bond length is 2.46 Å. Ni(1) is bonded in a square pyramidal geometry to one N(1), one N(2), one O(1), one O(4), and one O(6) atom. The Ni(1)-N(1) bond length is 2.04 Å. The Ni(1)-N(2) bond length is 2.09 Å. The Ni(1)-O(1) bond length is 2.02 Å. The Ni(1)-O(4) bond length is 2.10 Å. The Ni(1)-O(6) bond length is 2.08 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-H(3) bond length is 0.93 Å. In the third C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(7) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(7) bond length is 1.50 Å. In the fourth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one N(1) atom. The C(5)-C(6) bond length is 1.52 Å. The C(5)-N(1) bond length is 1.35 Å. In the fifth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(1), and one O(2) atom. The C(6)-O(1) bond length is 1.26 Å. The C(6)-O(2) bond length is 1.24 Å. In the sixth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(7)-O(3) bond length is 1.25 Å. The C(7)-O(4) bond length is 1.25 Å. In the seventh C site, C(8) is bonded in a distorted trigonal planar geometry to one C(9), one N(2), and one H(4) atom. The C(8)-C(9) bond length is 1.38 Å. The C(8)-N(2) bond length is 1.34 Å. The C(8)-H(4) bond length is 0.93 Å. In the eighth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(5) atom. The C(9)-H(5) bond length is 0.93 Å. In the ninth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(6) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-H(6) bond length is 0.93 Å. In the tenth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(14) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(14) bond length is 1.52 Å. In the eleventh C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one C(13), and one N(2) atom. The C(12)-C(13) bond length is 1.50 Å. The C(12)-N(2) bond length is 1.35 Å. In the twelfth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(5), and one O(6) atom. The C(13)-O(5) bond length is 1.25 Å. The C(13)-O(6) bond length is 1.27 Å. In the thirteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(7), and one O(8) atom. The C(14)-O(7) bond length is 1.25 Å. The C(14)-O(8) bond length is 1.25 Å. In the fourteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(9) atom. The C(15)-O(10) bond length is 1.26 Å. The C(15)-O(9) bond length is 1.24 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ni(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ni(1), one C(12), and one C(8) atom. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(6) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(6) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Gd(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one C(7) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one Gd(1) and one C(13) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Gd(1), one Ni(1), and one C(13) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Gd(1) and one C(14) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Gd(1) and one C(14) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(15) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Gd(1) and one C(15) atom. Linkers: 4 [O]C(=O)c1cccnc1C([O])=O ,1 [O]C(=O)C([O])=O. Metal clusters: 2 [Gd] ,2 [Ni]. The MOF has largest included sphere 4.85 A, density 1.86 g/cm3, surface area 3047.00 m2/g, accessible volume 0.19 cm3/g
QODHUO13_clean
Ag2H18(C8N3)3(C4NH2)3 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight Ag2H18(C8N3)3 clusters and eight C4NH2 clusters. In each Ag2H18(C8N3)3 cluster, there are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(9) atom. The Ag(1)-N(1) bond length is 2.26 Å. The Ag(1)-N(2) bond length is 2.31 Å. The Ag(1)-N(9) bond length is 2.29 Å. In the second Ag site, Ag(2) is bonded in a trigonal planar geometry to one N(3), one N(7), and one N(8) atom. The Ag(2)-N(3) bond length is 2.31 Å. The Ag(2)-N(7) bond length is 2.34 Å. The Ag(2)-N(8) bond length is 2.27 Å. There are twenty-four inequivalent C sites. In the first C site, C(3) is bonded in a distorted trigonal planar geometry to one C(4), one N(4), and one N(6) atom. The C(3)-C(4) bond length is 1.49 Å. The C(3)-N(4) bond length is 1.33 Å. The C(3)-N(6) bond length is 1.34 Å. In the second C site, C(4) is bonded in a trigonal planar geometry to one C(17), one C(3), and one C(9) atom. The C(4)-C(17) bond length is 1.39 Å. The C(4)-C(9) bond length is 1.37 Å. In the third C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(2) atom. The C(5)-N(2) bond length is 1.33 Å. The C(5)-H(2) bond length is 0.93 Å. In the fourth C site, C(6) is bonded in a distorted single-bond geometry to one C(18) and one H(3) atom. The C(6)-C(18) bond length is 1.40 Å. The C(6)-H(3) bond length is 0.93 Å. In the fifth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(4) atom. The C(7)-N(7) bond length is 1.34 Å. The C(7)-H(4) bond length is 0.93 Å. In the sixth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(5) atom. The C(8)-N(8) bond length is 1.33 Å. The C(8)-H(5) bond length is 0.93 Å. In the seventh C site, C(9) is bonded in a distorted single-bond geometry to one C(25), one C(4), and one H(6) atom. The C(9)-C(25) bond length is 1.38 Å. The C(9)-H(6) bond length is 0.93 Å. In the eighth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(12), one N(4), and one N(5) atom. The C(10)-C(12) bond length is 1.49 Å. The C(10)-N(4) bond length is 1.33 Å. The C(10)-N(5) bond length is 1.33 Å. In the ninth C site, C(12) is bonded in a trigonal planar geometry to one C(10), one C(30), and one C(35) atom. The C(12)-C(30) bond length is 1.36 Å. The C(12)-C(35) bond length is 1.39 Å. In the tenth C site, C(17) is bonded in a distorted single-bond geometry to one C(27), one C(4), and one H(9) atom. The C(17)-C(27) bond length is 1.37 Å. The C(17)-H(9) bond length is 0.93 Å. In the eleventh C site, C(18) is bonded in a trigonal planar geometry to one C(20), one C(21), and one C(6) atom. The C(18)-C(20) bond length is 1.39 Å. The C(18)-C(21) bond length is 1.49 Å. In the twelfth C site, C(20) is bonded in a distorted single-bond geometry to one C(18) and one H(10) atom. The C(20)-H(10) bond length is 0.93 Å. In the thirteenth C site, C(21) is bonded in a distorted trigonal planar geometry to one C(18), one N(5), and one N(6) atom. The C(21)-N(5) bond length is 1.34 Å. The C(21)-N(6) bond length is 1.34 Å. In the fourteenth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(12) atom. The C(24)-N(2) bond length is 1.33 Å. The C(24)-H(12) bond length is 0.93 Å. In the fifteenth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(9), one N(1), and one H(13) atom. The C(25)-N(1) bond length is 1.33 Å. The C(25)-H(13) bond length is 0.93 Å. In the sixteenth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(14) atom. The C(26)-N(8) bond length is 1.33 Å. The C(26)-H(14) bond length is 0.93 Å. In the seventeenth C site, C(27) is bonded in a distorted trigonal planar geometry to one C(17), one N(1), and one H(15) atom. The C(27)-N(1) bond length is 1.33 Å. The C(27)-H(15) bond length is 0.93 Å. In the eighteenth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(17) atom. The C(29)-N(9) bond length is 1.34 Å. The C(29)-H(17) bond length is 0.93 Å. In the nineteenth C site, C(30) is bonded in a distorted single-bond geometry to one C(12) and one H(18) atom. The C(30)-H(18) bond length is 0.93 Å. In the twentieth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(19) atom. The C(31)-N(7) bond length is 1.34 Å. The C(31)-H(19) bond length is 0.93 Å. In the twenty-first C site, C(32) is bonded in a distorted trigonal planar geometry to one C(35), one N(3), and one H(20) atom. The C(32)-C(35) bond length is 1.38 Å. The C(32)-N(3) bond length is 1.34 Å. The C(32)-H(20) bond length is 0.93 Å. In the twenty-second C site, C(33) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(21) atom. The C(33)-N(9) bond length is 1.35 Å. The C(33)-H(21) bond length is 0.93 Å. In the twenty-third C site, C(35) is bonded in a distorted single-bond geometry to one C(12), one C(32), and one H(23) atom. The C(35)-H(23) bond length is 0.93 Å. In the twenty-fourth C site, C(36) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(24) atom. The C(36)-N(3) bond length is 1.32 Å. The C(36)-H(24) bond length is 0.93 Å. There are nine inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ag(1), one C(25), and one C(27) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ag(1), one C(24), and one C(5) atom. In the third N site, N(4) is bonded in a bent 120 degrees geometry to one C(10) and one C(3) atom. In the fourth N site, N(5) is bonded in a bent 120 degrees geometry to one C(10) and one C(21) atom. In the fifth N site, N(6) is bonded in a bent 120 degrees geometry to one C(21) and one C(3) atom. In the sixth N site, N(8) is bonded in a trigonal planar geometry to one Ag(2), one C(26), and one C(8) atom. In the seventh N site, N(9) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(29), and one C(33) atom. In the eighth N site, N(3) is bonded in a trigonal planar geometry to one Ag(2), one C(32), and one C(36) atom. In the ninth N site, N(7) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(31), and one C(7) atom. There are eighteen inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(17) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(20) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(24) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(25) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(26) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(27) atom. In the twelfth H site, H(17) is bonded in a single-bond geometry to one C(29) atom. In the thirteenth H site, H(18) is bonded in a single-bond geometry to one C(30) atom. In the fourteenth H site, H(19) is bonded in a single-bond geometry to one C(31) atom. In the fifteenth H site, H(20) is bonded in a single-bond geometry to one C(32) atom. In the sixteenth H site, H(21) is bonded in a single-bond geometry to one C(33) atom. In the seventeenth H site, H(23) is bonded in a single-bond geometry to one C(35) atom. In the eighteenth H site, H(24) is bonded in a single-bond geometry to one C(36) atom. In each C4NH2 cluster, there are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(16), one N(10), and one N(11) atom. The C(1)-C(16) bond length is 1.50 Å. The C(1)-N(10) bond length is 1.34 Å. The C(1)-N(11) bond length is 1.32 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(19) and one H(1) atom. The C(2)-C(19) bond length is 1.40 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(11) is bonded in a distorted single-bond geometry to one C(16) and one H(7,16,22) atom. The C(11)-C(16) bond length is 1.38 Å. The C(11)-H(7,16,22) bond length is 0.93 Å. In the fourth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(22), one N(10), and one N(12) atom. The C(13)-C(22) bond length is 1.49 Å. The C(13)-N(10) bond length is 1.34 Å. The C(13)-N(12) bond length is 1.34 Å. In the fifth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(19), one N(11), and one N(12) atom. The C(14)-C(19) bond length is 1.49 Å. The C(14)-N(11) bond length is 1.34 Å. The C(14)-N(12) bond length is 1.34 Å. In the sixth C site, C(15) is bonded in a distorted single-bond geometry to one C(22) and one H(8) atom. The C(15)-C(22) bond length is 1.38 Å. The C(15)-H(8) bond length is 0.93 Å. In the seventh C site, C(16) is bonded in a trigonal planar geometry to one C(1), one C(11), and one C(28) atom. The C(16)-C(28) bond length is 1.38 Å. In the eighth C site, C(19) is bonded in a trigonal planar geometry to one C(14), one C(2), and one C(23) atom. The C(19)-C(23) bond length is 1.37 Å. In the ninth C site, C(22) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(34) atom. The C(22)-C(34) bond length is 1.39 Å. In the tenth C site, C(23) is bonded in a distorted single-bond geometry to one C(19) and one H(11) atom. The C(23)-H(11) bond length is 0.93 Å. In the eleventh C site, C(28) is bonded in a distorted single-bond geometry to one C(16) and one H(7,16,22) atom. The C(28)-H(7,16,22) bond length is 0.93 Å. In the twelfth C site, C(34) is bonded in a distorted single-bond geometry to one C(22) and one H(7,16,22) atom. The C(34)-H(7,16,22) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(10) is bonded in a bent 120 degrees geometry to one C(1) and one C(13) atom. In the second N site, N(11) is bonded in a bent 120 degrees geometry to one C(1) and one C(14) atom. In the third N site, N(12) is bonded in a bent 120 degrees geometry to one C(13) and one C(14) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(7,16,22) is bonded in a single-bond geometry to one C(11) atom. In the third H site, H(8) is bonded in a single-bond geometry to one C(15) atom. In the fourth H site, H(11) is bonded in a single-bond geometry to one C(23) atom. Linkers: 16 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 16 [Ag]. The MOF has largest included sphere 7.01 A, density 1.33 g/cm3, surface area 3910.50 m2/g, accessible volume 0.38 cm3/g
UQUCUG_clean
GdC44H24S4(NO3)4 crystallizes in the tetragonal P4/mcc space group. Gd(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. All Gd(1)-O(1) bond lengths are 2.35 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(2), one C(3), and one H(1) atom. The C(1)-C(2) bond length is 1.33 Å. The C(1)-C(3) bond length is 1.33 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(4), and one H(2) atom. The C(2)-C(4) bond length is 1.36 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to two equivalent C(1) and one S(1) atom. The C(3)-S(1) bond length is 1.87 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(2) atoms. The C(4)-C(5) bond length is 1.54 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(9) atom. The C(5)-C(6) bond length is 1.32 Å. The C(5)-C(9) bond length is 1.46 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(7), and one N(1) atom. The C(6)-C(7) bond length is 1.48 Å. The C(6)-N(1) bond length is 1.40 Å. In the seventh C site, C(7) is bonded in a single-bond geometry to one C(6) and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(4) atom. The C(8)-C(9) bond length is 1.41 Å. The C(8)-H(4) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(5), one C(8), and one N(1) atom. The C(9)-N(1) bond length is 1.39 Å. N(1) is bonded in a water-like geometry to one C(6) and one C(9) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the third H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(3) is bonded in a single-bond geometry to one C(7) atom. S(1) is bonded in a distorted trigonal non-coplanar geometry to one C(3), one O(2), and two equivalent O(1) atoms. The S(1)-O(2) bond length is 1.37 Å. Both S(1)-O(1) bond lengths are 1.47 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Gd(1) and one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one S(1) atom. Linkers: 4 [O]S([O])([O])c1ccc(/C2=C3\C=C/C(=C(\c4ccc(S([O])([O])[O])cc4)C4=N/C(=C(/c5ccc(S([O])([O])[O])cc5)C5=CC=C([N]5)/C(c5ccc(S([O])([O])[O])cc5)=C5/C=CC2=N5)C=C4)[N]3)cc1. Metal clusters: 2 [Gd]. RCSR code: bcu. The MOF has largest included sphere 4.91 A, density 1.55 g/cm3, surface area 3808.85 m2/g, accessible volume 0.25 cm3/g
RIFQEC_clean
Ce2C5O12 crystallizes in the triclinic P-1 space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(3), one O(6), one O(7), and one O(8) atom. The Ce(1)-O(1) bond length is 2.44 Å. The Ce(1)-O(10) bond length is 2.50 Å. The Ce(1)-O(11) bond length is 2.54 Å. The Ce(1)-O(12) bond length is 2.57 Å. The Ce(1)-O(3) bond length is 2.50 Å. The Ce(1)-O(6) bond length is 2.67 Å. The Ce(1)-O(7) bond length is 2.52 Å. The Ce(1)-O(8) bond length is 2.52 Å. In the second Ce site, Ce(2) is bonded in a 10-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(5), one O(6), two equivalent O(4), and two equivalent O(9) atoms. The Ce(2)-O(10) bond length is 2.45 Å. The Ce(2)-O(11) bond length is 2.59 Å. The Ce(2)-O(12) bond length is 2.96 Å. The Ce(2)-O(2) bond length is 2.49 Å. The Ce(2)-O(5) bond length is 2.51 Å. The Ce(2)-O(6) bond length is 2.56 Å. There is one shorter (2.58 Å) and one longer (2.67 Å) Ce(2)-O(4) bond length. There is one shorter (2.49 Å) and one longer (2.59 Å) Ce(2)-O(9) bond length. There are five inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(2)-O(3) bond length is 1.24 Å. The C(2)-O(4) bond length is 1.26 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(3)-O(5) bond length is 1.24 Å. The C(3)-O(6) bond length is 1.27 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(4)-O(7) bond length is 1.25 Å. The C(4)-O(8) bond length is 1.25 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(9) atom. The C(5)-O(10) bond length is 1.28 Å. The C(5)-O(11) bond length is 1.28 Å. The C(5)-O(9) bond length is 1.27 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ce(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ce(2) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ce(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Ce(2) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ce(2) and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ce(1), one Ce(2), and one C(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ce(1) and one C(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Ce(1) and one C(4) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to two equivalent Ce(2) and one C(5) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ce(1), one Ce(2), and one C(5) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ce(1), one Ce(2), and one C(5) atom. In the twelfth O site, O(12) is bonded in a distorted L-shaped geometry to one Ce(1) and one Ce(2) atom. Linkers: 4 [O]C(=O)C([O])=O. Metal clusters: 4 [Ce]. The MOF has largest included sphere 4.47 A, density 2.65 g/cm3, surface area 1808.60 m2/g, accessible volume 0.12 cm3/g
UXUPEJ_clean
CuH16(C5N)4 is Indium-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is zero-dimensional and consists of sixteen CuH16(C5N)4 clusters. Cu(1) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Cu(1)-N(1) bond lengths are 2.02 Å. Both Cu(1)-N(2) bond lengths are 2.03 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(1), and one H(4) atom. The C(5)-C(4) bond length is 1.39 Å. The C(5)-N(1) bond length is 1.34 Å. The C(5)-H(4) bond length is 0.93 Å. In the third C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one H(3) atom. The C(4)-C(3) bond length is 1.40 Å. The C(4)-H(3) bond length is 0.93 Å. In the fourth C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(2) bond length is 1.37 Å. The C(3)-C(8) bond length is 1.49 Å. In the fifth C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(2)-H(2) bond length is 0.93 Å. In the sixth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(8) atom. The C(10)-N(2) bond length is 1.34 Å. The C(10)-H(8) bond length is 0.93 Å. In the seventh C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(6,7) atom. The C(9)-C(8) bond length is 1.39 Å. The C(9)-H(6,7) bond length is 0.93 Å. In the eighth C site, C(7) is bonded in a distorted single-bond geometry to one C(8) and one H(6,7) atom. The C(7)-C(8) bond length is 1.38 Å. The C(7)-H(6,7) bond length is 0.93 Å. In the ninth C site, C(8) is bonded in a trigonal planar geometry to one C(3), one C(7), and one C(9) atom. In the tenth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(5) atom. The C(6)-N(2) bond length is 1.35 Å. The C(6)-H(5) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(10), and one C(6) atom. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(6,7) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the seventh H site, H(5) is bonded in a single-bond geometry to one C(6) atom. Linkers: 2 [CH]1C=C(c2ccncc2)C=CN1[Cu](N1[CH]C=C(c2ccncc2)C=C1)(N1[CH]C=C(c2ccncc2)C=C1)N1[CH]C=C(c2ccncc2)C=C1 ,4 c1cc(-c2ccncc2)ccn1. Metal clusters: 6 [Cu]. The MOF has largest included sphere 7.34 A, density 0.68 g/cm3, surface area 4930.65 m2/g, accessible volume 1.14 cm3/g
LAGWIB_clean
Co(C2O)4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted tetrahedral geometry to one O(1), one O(2), one O(4), and one O(7) atom. The Co(1)-O(1) bond length is 1.96 Å. The Co(1)-O(2) bond length is 1.98 Å. The Co(1)-O(4) bond length is 2.00 Å. The Co(1)-O(7) bond length is 1.96 Å. In the second Co site, Co(2) is bonded in a 1-coordinate geometry to one Co(2), one O(3), and two equivalent O(5) atoms. The Co(2)-Co(2) bond length is 0.25 Å. The Co(2)-O(3) bond length is 1.92 Å. There is one shorter (2.03 Å) and one longer (2.06 Å) Co(2)-O(5) bond length. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(12), one C(4), and one C(5) atom. The C(1)-C(12) bond length is 1.39 Å. The C(1)-C(4) bond length is 1.51 Å. The C(1)-C(5) bond length is 1.39 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(2), and one O(5) atom. The C(2)-C(8) bond length is 1.49 Å. The C(2)-O(2) bond length is 1.26 Å. The C(2)-O(5) bond length is 1.25 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(1), and one O(3) atom. The C(3)-C(10) bond length is 1.50 Å. The C(3)-O(1) bond length is 1.27 Å. The C(3)-O(3) bond length is 1.24 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(1), one O(4), and one O(6) atom. The C(4)-O(4) bond length is 1.32 Å. The C(4)-O(6) bond length is 1.22 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(1) and one C(12) atom. The C(5)-C(12) bond length is 1.37 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(11) and one C(8) atom. The C(6)-C(11) bond length is 1.39 Å. The C(6)-C(8) bond length is 1.40 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(10) and one C(9) atom. The C(7)-C(10) bond length is 1.38 Å. The C(7)-C(9) bond length is 1.40 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(9) atom. The C(8)-C(9) bond length is 1.38 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(7) and one C(8) atom. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(3), and one C(7) atom. The C(10)-C(11) bond length is 1.39 Å. In the eleventh C site, C(11) is bonded in a bent 120 degrees geometry to one C(10) and one C(6) atom. In the twelfth C site, C(12) is bonded in a bent 120 degrees geometry to one C(1) and one C(5) atom. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(14), one C(15), and one C(16) atom. The C(13)-C(14) bond length is 1.55 Å. The C(13)-C(15) bond length is 1.36 Å. The C(13)-C(16) bond length is 1.37 Å. In the fourteenth C site, C(14) is bonded in a bent 120 degrees geometry to one C(13), one O(7), and one O(8) atom. The C(14)-O(7) bond length is 1.14 Å. The C(14)-O(8) bond length is 1.28 Å. In the fifteenth C site, C(15) is bonded in a single-bond geometry to one C(13) and one C(16) atom. The C(15)-C(16) bond length is 1.40 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(13) and one C(15) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one C(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(1) and one C(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one C(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Co(1) and one C(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Co(2) and one C(2) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(4) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Co(1) and one C(14) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one C(14) atom. Linkers: 16 [O]C(=O)c1[c][c]c(C([O])=O)[c][c]1. Metal clusters: 4 O=[C]O[Co]1(O[C]=O)O[C]O[Co]O[C]O1.O=[C]O[Co]1(O[C]=O)O[C]O[Co]O[C]O1. RCSR code: bcg. The MOF has largest included sphere 7.33 A, density 0.99 g/cm3, surface area 3584.93 m2/g, accessible volume 0.63 cm3/g
UVOBUE_clean
CeMo2C6NH2O8CH crystallizes in the triclinic P-1 space group. The structure consists of four 02329_fluka molecules inside a CeMo2C6NH2O8 framework. In the CeMo2C6NH2O8 framework, there are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 9-coordinate geometry to one N(1), one O(1), one O(11), one O(16), one O(4), one O(6), one O(8), and two equivalent O(3) atoms. The Ce(1)-N(1) bond length is 2.70 Å. The Ce(1)-O(1) bond length is 2.56 Å. The Ce(1)-O(11) bond length is 2.51 Å. The Ce(1)-O(16) bond length is 2.65 Å. The Ce(1)-O(4) bond length is 2.82 Å. The Ce(1)-O(6) bond length is 2.54 Å. The Ce(1)-O(8) bond length is 2.43 Å. There is one shorter (2.58 Å) and one longer (2.60 Å) Ce(1)-O(3) bond length. In the second Ce site, Ce(2) is bonded in a 5-coordinate geometry to one N(2), one O(1), one O(2), one O(5), and one O(7) atom. The Ce(2)-N(2) bond length is 2.62 Å. The Ce(2)-O(1) bond length is 3.24 Å. The Ce(2)-O(2) bond length is 2.51 Å. The Ce(2)-O(5) bond length is 2.51 Å. The Ce(2)-O(7) bond length is 2.50 Å. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(14), one O(15), and one O(9) atom. The Mo(1)-O(10) bond length is 1.89 Å. The Mo(1)-O(11) bond length is 1.71 Å. The Mo(1)-O(14) bond length is 1.97 Å. The Mo(1)-O(15) bond length is 2.35 Å. The Mo(1)-O(9) bond length is 2.26 Å. In the second Mo site, Mo(2) is bonded in a 4-coordinate geometry to one O(10), one O(12), one O(13), and one O(9) atom. The Mo(2)-O(10) bond length is 1.92 Å. The Mo(2)-O(12) bond length is 1.91 Å. The Mo(2)-O(13) bond length is 2.30 Å. The Mo(2)-O(9) bond length is 2.46 Å. In the third Mo site, Mo(3) is bonded in a 5-coordinate geometry to one O(12), one O(14), one O(15), one O(16), and one O(9) atom. The Mo(3)-O(12) bond length is 1.90 Å. The Mo(3)-O(14) bond length is 2.34 Å. The Mo(3)-O(15) bond length is 1.99 Å. The Mo(3)-O(16) bond length is 1.72 Å. The Mo(3)-O(9) bond length is 2.33 Å. In the fourth Mo site, Mo(4) is bonded in a 5-coordinate geometry to one O(13), one O(14), one O(15), and two equivalent O(9) atoms. The Mo(4)-O(13) bond length is 1.75 Å. The Mo(4)-O(14) bond length is 1.95 Å. The Mo(4)-O(15) bond length is 1.93 Å. There is one shorter (2.18 Å) and one longer (2.40 Å) Mo(4)-O(9) bond length. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.52 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one N(1) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-N(1) bond length is 1.35 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(3) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-H(3) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(7), and one N(1) atom. The C(6)-C(7) bond length is 1.47 Å. The C(6)-N(1) bond length is 1.35 Å. In the sixth C site, C(7) is bonded in a bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(7)-O(3) bond length is 1.29 Å. The C(7)-O(4) bond length is 1.24 Å. In the seventh C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(5), and one O(6) atom. The C(8)-C(9) bond length is 1.51 Å. The C(8)-O(5) bond length is 1.26 Å. The C(8)-O(6) bond length is 1.24 Å. In the eighth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one N(2) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-N(2) bond length is 1.31 Å. In the ninth C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(4) atom. The C(10)-H(4) bond length is 0.93 Å. In the tenth C site, C(12) is bonded in a distorted single-bond geometry to one C(13) and one H(6) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-H(6) bond length is 0.93 Å. In the eleventh C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one C(14), and one N(2) atom. The C(13)-C(14) bond length is 1.51 Å. The C(13)-N(2) bond length is 1.34 Å. In the twelfth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(7), and one O(8) atom. The C(14)-O(7) bond length is 1.25 Å. The C(14)-O(8) bond length is 1.24 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 120 degrees geometry to one Ce(1), one C(2), and one C(6) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Ce(2), one C(13), and one C(9) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ce(1), one Ce(2), and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ce(2) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ce(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Ce(1) and one C(7) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ce(2) and one C(8) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Ce(1) and one C(8) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ce(2) and one C(14) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Ce(1) and one C(14) atom. In the ninth O site, O(9) is bonded to one Mo(1), one Mo(2), one Mo(3), and two equivalent Mo(4) atoms to form distorted edge-sharing OMo5 square pyramids. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Ce(1) and one Mo(1) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Mo(2) and one Mo(3) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Mo(2) and one Mo(4) atom. In the fourteenth O site, O(14) is bonded in a trigonal non-coplanar geometry to one Mo(1), one Mo(3), and one Mo(4) atom. In the fifteenth O site, O(15) is bonded in a trigonal non-coplanar geometry to one Mo(1), one Mo(3), and one Mo(4) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Ce(1) and one Mo(3) atom. Linkers: 4 [O]C(=O)c1cccc(C([O])=O)n1. Metal clusters: 4 [Ce] ,8 [Mo]. The MOF has largest included sphere 6.22 A, density 2.12 g/cm3, surface area 2188.99 m2/g, accessible volume 0.21 cm3/g
UFEXEJ_clean
Dy2CuC10N4H4O9 crystallizes in the trigonal R-3 space group. Dy(1) is bonded in a 9-coordinate geometry to one N(1), one O(2), one O(5), one O(6), two equivalent O(1), and three equivalent O(4) atoms. The Dy(1)-N(1) bond length is 2.54 Å. The Dy(1)-O(2) bond length is 2.39 Å. The Dy(1)-O(5) bond length is 2.23 Å. The Dy(1)-O(6) bond length is 2.60 Å. There is one shorter (2.38 Å) and one longer (2.60 Å) Dy(1)-O(1) bond length. There are a spread of Dy(1)-O(4) bond distances ranging from 2.33-2.42 Å. Cu(1) is bonded in a square co-planar geometry to two equivalent N(2) and two equivalent O(3) atoms. Both Cu(1)-N(2) bond lengths are 1.97 Å. Both Cu(1)-O(3) bond lengths are 1.94 Å. There are five inequivalent C sites. In the first C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(5), and one N(2) atom. The C(2)-C(1) bond length is 1.41 Å. The C(2)-C(5) bond length is 1.50 Å. The C(2)-N(2) bond length is 1.34 Å. In the second C site, C(3) is bonded in a distorted trigonal planar geometry to one C(4), one N(2), and one H(1) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-N(2) bond length is 1.33 Å. The C(3)-H(1) bond length is 0.93 Å. In the third C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(1), and one H(2) atom. The C(4)-N(1) bond length is 1.33 Å. The C(4)-H(2) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(2), and one O(3) atom. The C(5)-O(2) bond length is 1.24 Å. The C(5)-O(3) bond length is 1.26 Å. In the fifth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one O(1) atom. The C(1)-N(1) bond length is 1.36 Å. The C(1)-O(1) bond length is 1.28 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Dy(1), one C(1), and one C(4) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(2), and one C(3) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. There are six inequivalent O sites. In the first O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(5) atom. In the second O site, O(4) is bonded in a trigonal non-coplanar geometry to three equivalent Dy(1) atoms. In the third O site, O(5) is bonded in a trigonal non-coplanar geometry to three equivalent Dy(1) atoms. In the fourth O site, O(6) is bonded in an octahedral geometry to six equivalent Dy(1) atoms. In the fifth O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Dy(1) and one C(1) atom. In the sixth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one C(5) atom. Linkers: 6 [O]C(=O)[C]1N=CC=NC1=O. Metal clusters: 6 [Dy] ,3 [Cu]. The MOF has largest included sphere 5.31 A, density 2.34 g/cm3, surface area 1978.87 m2/g, accessible volume 0.21 cm3/g
OPAMOI_clean
V4Co(PO5)4 crystallizes in the triclinic P-1 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 4-coordinate geometry to one O(3), one O(5), one O(8), and one O(9) atom. The V(1)-O(3) bond length is 2.01 Å. The V(1)-O(5) bond length is 2.06 Å. The V(1)-O(8) bond length is 1.66 Å. The V(1)-O(9) bond length is 1.91 Å. In the second V site, V(2) is bonded to two equivalent O(10), two equivalent O(6), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. Both V(2)-O(10) bond lengths are 1.91 Å. Both V(2)-O(6) bond lengths are 1.98 Å. Both V(2)-O(7) bond lengths are 1.98 Å. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. Both V(3)-O(1) bond lengths are 1.98 Å. Both V(3)-O(10) bond lengths are 1.91 Å. Both V(3)-O(2) bond lengths are 1.99 Å. Co(1) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(8) atoms. Both Co(1)-O(4) bond lengths are 2.13 Å. Both Co(1)-O(8) bond lengths are 2.09 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one V(2)O6 octahedra and a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-48°. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(5) bond length is 1.55 Å. The P(1)-O(6) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(1), one O(4), one O(7), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one V(2)O6 octahedra and a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-47°. The P(2)-O(1) bond length is 1.53 Å. The P(2)-O(4) bond length is 1.53 Å. The P(2)-O(7) bond length is 1.55 Å. The P(2)-O(9) bond length is 1.55 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(3) and one P(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one V(3) and one P(1) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one V(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Co(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one V(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one V(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one V(1) and one Co(1) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one V(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one V(2) and one V(3) atom. Linkers: 4 [O]P([O])([O])=O. Metal clusters: 4 [V] ,1 [Co]. The MOF has largest included sphere 4.34 A, density 1.66 g/cm3, surface area 2593.34 m2/g, accessible volume 0.33 cm3/g
VUQKAU01_clean
MnH4(C2O)4(C3H2)2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of six 2,3-dimethyl-1,3-butadiene molecules and two MnH4(C2O)4 clusters. In each MnH4(C2O)4 cluster, there are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), one O(5), and one O(6) atom. The Mn(1)-O(2) bond length is 2.11 Å. The Mn(1)-O(3) bond length is 2.13 Å. The Mn(1)-O(5) bond length is 2.28 Å. The Mn(1)-O(6) bond length is 2.23 Å. In the second Mn site, Mn(2) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. Both Mn(2)-O(1) bond lengths are 2.19 Å. Both Mn(2)-O(4) bond lengths are 2.20 Å. Both Mn(2)-O(5) bond lengths are 2.18 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.40 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1,4) atom. The C(3)-H(1,4) bond length is 0.93 Å. In the fourth C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(1,4) atom. The C(7)-H(1,4) bond length is 0.93 Å. In the fifth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(3), and one O(4) atom. The C(8)-C(9) bond length is 1.51 Å. The C(8)-O(3) bond length is 1.26 Å. The C(8)-O(4) bond length is 1.26 Å. In the sixth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(8) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-C(14) bond length is 1.40 Å. In the seventh C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(5,8) atom. The C(10)-H(5,8) bond length is 0.93 Å. In the eighth C site, C(14) is bonded in a distorted single-bond geometry to one C(9) and one H(5,8) atom. The C(14)-H(5,8) bond length is 0.93 Å. In the ninth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(5), and one O(6) atom. The C(15)-C(16) bond length is 1.49 Å. The C(15)-O(5) bond length is 1.28 Å. The C(15)-O(6) bond length is 1.25 Å. In the tenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(21) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-C(21) bond length is 1.39 Å. In the eleventh C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(9,12) atom. The C(17)-H(9,12) bond length is 0.93 Å. In the twelfth C site, C(21) is bonded in a distorted single-bond geometry to one C(16) and one H(9,12) atom. The C(21)-H(9,12) bond length is 0.93 Å. There are three inequivalent H sites. In the first H site, H(1,4) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(9,12) is bonded in a single-bond geometry to one C(17) atom. In the third H site, H(5,8) is bonded in a single-bond geometry to one C(10) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(2) and one C(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Mn(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one C(8) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one C(15) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Mn(1) and one C(15) atom. Linkers: 7 [O]C(=O)c1ccc(-c2ccc(C([O])=O)cc2)cc1. Metal clusters: 2 [C]1O[Mn]2O[C]O[Mn]34(O1)(O[C]O2)O[C]O[Mn](O[C]O3)O[C]O4. RCSR code: pcu. The MOF has largest included sphere 4.81 A, density 1.05 g/cm3, surface area 4457.67 m2/g, accessible volume 0.54 cm3/g
NIKJUN_clean
(Dy2CuC56H28(NO3)4)2CuH16(C8N)4 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four CuH16(C8N)4 clusters and four Dy2CuC56H28(NO3)4 clusters. In each CuH16(C8N)4 cluster, Cu(2) is bonded in a rectangular see-saw-like geometry to two equivalent N(5) and two equivalent N(6) atoms. Both Cu(2)-N(5) bond lengths are 1.97 Å. Both Cu(2)-N(6) bond lengths are 1.97 Å. There are eighteen inequivalent C sites. In the first C site, C(69) is bonded in a trigonal planar geometry to one C(71) and two equivalent C(49) atoms. The C(69)-C(71) bond length is 1.51 Å. Both C(69)-C(49) bond lengths are 1.40 Å. In the second C site, C(70) is bonded in a trigonal planar geometry to one C(74) and two equivalent C(57) atoms. The C(70)-C(74) bond length is 1.48 Å. Both C(70)-C(57) bond lengths are 1.41 Å. In the third C site, C(71) is bonded in a trigonal planar geometry to one C(69) and two equivalent C(58) atoms. Both C(71)-C(58) bond lengths are 1.39 Å. In the fourth C site, C(74) is bonded in a trigonal planar geometry to one C(70) and two equivalent C(67) atoms. Both C(74)-C(67) bond lengths are 1.37 Å. In the fifth C site, C(49) is bonded in a distorted trigonal planar geometry to one C(50), one C(69), and one N(5) atom. The C(49)-C(50) bond length is 1.44 Å. The C(49)-N(5) bond length is 1.39 Å. In the sixth C site, C(50) is bonded in a distorted single-bond geometry to one C(49), one C(51), and one H(25) atom. The C(50)-C(51) bond length is 1.33 Å. The C(50)-H(25) bond length is 0.95 Å. In the seventh C site, C(51) is bonded in a distorted single-bond geometry to one C(50), one C(52), and one H(26) atom. The C(51)-C(52) bond length is 1.44 Å. The C(51)-H(26) bond length is 0.95 Å. In the eighth C site, C(52) is bonded in a distorted trigonal planar geometry to one C(51), one C(53), and one N(5) atom. The C(52)-C(53) bond length is 1.39 Å. The C(52)-N(5) bond length is 1.38 Å. In the ninth C site, C(53) is bonded in a trigonal planar geometry to one C(52), one C(54), and one C(60) atom. The C(53)-C(54) bond length is 1.39 Å. The C(53)-C(60) bond length is 1.48 Å. In the tenth C site, C(54) is bonded in a distorted trigonal planar geometry to one C(53), one C(55), and one N(6) atom. The C(54)-C(55) bond length is 1.43 Å. The C(54)-N(6) bond length is 1.36 Å. In the eleventh C site, C(55) is bonded in a distorted single-bond geometry to one C(54) and one H(27) atom. The C(55)-H(27) bond length is 0.95 Å. In the twelfth C site, C(56) is bonded in a distorted single-bond geometry to one C(57) and one H(28) atom. The C(56)-C(57) bond length is 1.42 Å. The C(56)-H(28) bond length is 0.95 Å. In the thirteenth C site, C(57) is bonded in a distorted trigonal planar geometry to one C(56), one C(70), and one N(6) atom. The C(57)-N(6) bond length is 1.39 Å. In the fourteenth C site, C(58) is bonded in a distorted single-bond geometry to one C(71) and one H(29) atom. The C(58)-H(29) bond length is 0.95 Å. In the fifteenth C site, C(60) is bonded in a trigonal planar geometry to one C(53), one C(61), and one C(65) atom. The C(60)-C(61) bond length is 1.40 Å. The C(60)-C(65) bond length is 1.35 Å. In the sixteenth C site, C(61) is bonded in a distorted single-bond geometry to one C(60) and one H(31) atom. The C(61)-H(31) bond length is 0.95 Å. In the seventeenth C site, C(65) is bonded in a distorted single-bond geometry to one C(60) and one H(34) atom. The C(65)-H(34) bond length is 0.95 Å. In the eighteenth C site, C(67) is bonded in a distorted single-bond geometry to one C(74) and one H(35) atom. The C(67)-H(35) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(5) is bonded in a trigonal planar geometry to one Cu(2), one C(49), and one C(52) atom. In the second N site, N(6) is bonded in a trigonal planar geometry to one Cu(2), one C(54), and one C(57) atom. There are eight inequivalent H sites. In the first H site, H(25) is bonded in a single-bond geometry to one C(50) atom. In the second H site, H(26) is bonded in a single-bond geometry to one C(51) atom. In the third H site, H(27) is bonded in a single-bond geometry to one C(55) atom. In the fourth H site, H(28) is bonded in a single-bond geometry to one C(56) atom. In the fifth H site, H(29) is bonded in a single-bond geometry to one C(58) atom. In the sixth H site, H(31) is bonded in a single-bond geometry to one C(61) atom. In the seventh H site, H(34) is bonded in a single-bond geometry to one C(65) atom. In the eighth H site, H(35) is bonded in a single-bond geometry to one C(67) atom. In each Dy2CuC56H28(NO3)4 cluster, there are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(2), one O(4), one O(5), and one O(9) atom. The Dy(1)-O(1) bond length is 2.33 Å. The Dy(1)-O(12) bond length is 2.35 Å. The Dy(1)-O(2) bond length is 2.25 Å. The Dy(1)-O(4) bond length is 2.36 Å. The Dy(1)-O(5) bond length is 2.40 Å. The Dy(1)-O(9) bond length is 2.36 Å. In the second Dy site, Dy(2) is bonded in a 7-coordinate geometry to one O(11), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. The Dy(2)-O(11) bond length is 2.29 Å. The Dy(2)-O(3) bond length is 2.39 Å. The Dy(2)-O(4) bond length is 2.77 Å. The Dy(2)-O(5) bond length is 2.45 Å. The Dy(2)-O(6) bond length is 2.54 Å. The Dy(2)-O(7) bond length is 2.40 Å. The Dy(2)-O(8) bond length is 2.47 Å. Cu(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. The Cu(1)-N(1) bond length is 1.93 Å. The Cu(1)-N(2) bond length is 1.94 Å. The Cu(1)-N(3) bond length is 1.94 Å. The Cu(1)-N(4) bond length is 1.94 Å. There are fifty-eight inequivalent C sites. In the first C site, C(72) is bonded in a trigonal planar geometry to one C(73) and two equivalent C(59) atoms. The C(72)-C(73) bond length is 1.41 Å. Both C(72)-C(59) bond lengths are 1.41 Å. In the second C site, C(73) is bonded in a bent 120 degrees geometry to one C(72) and two equivalent O(9) atoms. Both C(73)-O(9) bond lengths are 1.28 Å. In the third C site, C(75) is bonded in a trigonal planar geometry to one C(76) and two equivalent C(68) atoms. The C(75)-C(76) bond length is 1.50 Å. Both C(75)-C(68) bond lengths are 1.39 Å. In the fourth C site, C(76) is bonded in a bent 120 degrees geometry to one C(75) and two equivalent O(12) atoms. Both C(76)-O(12) bond lengths are 1.25 Å. In the fifth C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one C(20), and one N(1) atom. The C(1)-C(2) bond length is 1.43 Å. The C(1)-C(20) bond length is 1.39 Å. The C(1)-N(1) bond length is 1.39 Å. In the sixth C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(1) atom. The C(2)-H(1) bond length is 0.95 Å. In the seventh C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(3)-C(4) bond length is 1.44 Å. The C(3)-H(2) bond length is 0.95 Å. In the eighth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one N(1) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-N(1) bond length is 1.38 Å. In the ninth C site, C(5) is bonded in a trigonal planar geometry to one C(21), one C(4), and one C(6) atom. The C(5)-C(21) bond length is 1.48 Å. The C(5)-C(6) bond length is 1.39 Å. In the tenth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(7), and one N(2) atom. The C(6)-C(7) bond length is 1.44 Å. The C(6)-N(2) bond length is 1.36 Å. In the eleventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(3) atom. The C(7)-H(3) bond length is 0.95 Å. In the twelfth C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(4) atom. The C(8)-C(9) bond length is 1.45 Å. The C(8)-H(4) bond length is 0.95 Å. In the thirteenth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one N(2) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-N(2) bond length is 1.40 Å. In the fourteenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(28), and one C(9) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-C(28) bond length is 1.49 Å. In the fifteenth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(12), and one N(3) atom. The C(11)-C(12) bond length is 1.45 Å. The C(11)-N(3) bond length is 1.36 Å. In the sixteenth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(5) atom. The C(12)-C(13) bond length is 1.33 Å. The C(12)-H(5) bond length is 0.95 Å. In the seventeenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(14), and one H(6) atom. The C(13)-C(14) bond length is 1.42 Å. The C(13)-H(6) bond length is 0.95 Å. In the eighteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(13), one C(15), and one N(3) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-N(3) bond length is 1.38 Å. In the nineteenth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(35) atom. The C(15)-C(16) bond length is 1.41 Å. The C(15)-C(35) bond length is 1.50 Å. In the twentieth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one C(17), and one N(4) atom. The C(16)-C(17) bond length is 1.42 Å. The C(16)-N(4) bond length is 1.35 Å. In the twenty-first C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(7) atom. The C(17)-H(7) bond length is 0.95 Å. In the twenty-second C site, C(18) is bonded in a distorted single-bond geometry to one C(19) and one H(8) atom. The C(18)-C(19) bond length is 1.43 Å. The C(18)-H(8) bond length is 0.95 Å. In the twenty-third C site, C(19) is bonded in a distorted trigonal planar geometry to one C(18), one C(20), and one N(4) atom. The C(19)-C(20) bond length is 1.38 Å. The C(19)-N(4) bond length is 1.39 Å. In the twenty-fourth C site, C(20) is bonded in a trigonal planar geometry to one C(1), one C(19), and one C(42) atom. The C(20)-C(42) bond length is 1.52 Å. In the twenty-fifth C site, C(21) is bonded in a trigonal planar geometry to one C(22), one C(26), and one C(5) atom. The C(21)-C(22) bond length is 1.36 Å. The C(21)-C(26) bond length is 1.41 Å. In the twenty-sixth C site, C(22) is bonded in a distorted single-bond geometry to one C(21) and one H(9) atom. The C(22)-H(9) bond length is 0.95 Å. In the twenty-seventh C site, C(23) is bonded in a distorted single-bond geometry to one C(24) and one H(10) atom. The C(23)-C(24) bond length is 1.40 Å. The C(23)-H(10) bond length is 0.95 Å. In the twenty-eighth C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(27) atom. The C(24)-C(25) bond length is 1.39 Å. The C(24)-C(27) bond length is 1.49 Å. In the twenty-ninth C site, C(25) is bonded in a distorted single-bond geometry to one C(24) and one H(11) atom. The C(25)-H(11) bond length is 0.95 Å. In the thirtieth C site, C(26) is bonded in a distorted single-bond geometry to one C(21) and one H(12) atom. The C(26)-H(12) bond length is 0.95 Å. In the thirty-first C site, C(27) is bonded in a bent 120 degrees geometry to one C(24), one O(1), and one O(2) atom. The C(27)-O(1) bond length is 1.26 Å. The C(27)-O(2) bond length is 1.27 Å. In the thirty-second C site, C(28) is bonded in a trigonal planar geometry to one C(10), one C(29), and one C(33) atom. The C(28)-C(29) bond length is 1.42 Å. The C(28)-C(33) bond length is 1.38 Å. In the thirty-third C site, C(29) is bonded in a distorted single-bond geometry to one C(28) and one H(13) atom. The C(29)-H(13) bond length is 0.95 Å. In the thirty-fourth C site, C(30) is bonded in a distorted single-bond geometry to one C(31) and one H(14) atom. The C(30)-C(31) bond length is 1.41 Å. The C(30)-H(14) bond length is 0.95 Å. In the thirty-fifth C site, C(31) is bonded in a trigonal planar geometry to one C(30), one C(32), and one C(34) atom. The C(31)-C(32) bond length is 1.36 Å. The C(31)-C(34) bond length is 1.47 Å. In the thirty-sixth C site, C(32) is bonded in a distorted trigonal planar geometry to one C(31), one C(33), and one H(15) atom. The C(32)-C(33) bond length is 1.39 Å. The C(32)-H(15) bond length is 0.95 Å. In the thirty-seventh C site, C(33) is bonded in a distorted single-bond geometry to one C(28), one C(32), and one H(16) atom. The C(33)-H(16) bond length is 0.95 Å. In the thirty-eighth C site, C(34) is bonded in a bent 120 degrees geometry to one C(31), one O(3), and one O(4) atom. The C(34)-O(3) bond length is 1.24 Å. The C(34)-O(4) bond length is 1.27 Å. In the thirty-ninth C site, C(35) is bonded in a trigonal planar geometry to one C(15), one C(36), and one C(40) atom. The C(35)-C(36) bond length is 1.40 Å. The C(35)-C(40) bond length is 1.38 Å. In the fortieth C site, C(36) is bonded in a distorted single-bond geometry to one C(35) and one H(17) atom. The C(36)-H(17) bond length is 0.95 Å. In the forty-first C site, C(37) is bonded in a distorted single-bond geometry to one C(38) and one H(18) atom. The C(37)-C(38) bond length is 1.37 Å. The C(37)-H(18) bond length is 0.95 Å. In the forty-second C site, C(38) is bonded in a trigonal planar geometry to one C(37), one C(39), and one C(41) atom. The C(38)-C(39) bond length is 1.40 Å. The C(38)-C(41) bond length is 1.46 Å. In the forty-third C site, C(39) is bonded in a distorted single-bond geometry to one C(38) and one H(19) atom. The C(39)-H(19) bond length is 0.95 Å. In the forty-fourth C site, C(40) is bonded in a distorted single-bond geometry to one C(35) and one H(20) atom. The C(40)-H(20) bond length is 0.95 Å. In the forty-fifth C site, C(41) is bonded in a distorted bent 120 degrees geometry to one C(38), one O(5), and one O(6) atom. The C(41)-O(5) bond length is 1.31 Å. The C(41)-O(6) bond length is 1.24 Å. In the forty-sixth C site, C(42) is bonded in a trigonal planar geometry to one C(20), one C(43), and one C(47) atom. The C(42)-C(43) bond length is 1.38 Å. The C(42)-C(47) bond length is 1.39 Å. In the forty-seventh C site, C(43) is bonded in a distorted single-bond geometry to one C(42) and one H(21) atom. The C(43)-H(21) bond length is 0.95 Å. In the forty-eighth C site, C(44) is bonded in a distorted single-bond geometry to one C(45) and one H(22) atom. The C(44)-C(45) bond length is 1.37 Å. The C(44)-H(22) bond length is 0.95 Å. In the forty-ninth C site, C(45) is bonded in a trigonal planar geometry to one C(44), one C(46), and one C(48) atom. The C(45)-C(46) bond length is 1.38 Å. The C(45)-C(48) bond length is 1.50 Å. In the fiftieth C site, C(46) is bonded in a distorted single-bond geometry to one C(45) and one H(23) atom. The C(46)-H(23) bond length is 0.95 Å. In the fifty-first C site, C(47) is bonded in a distorted single-bond geometry to one C(42) and one H(24) atom. The C(47)-H(24) bond length is 0.95 Å. In the fifty-second C site, C(48) is bonded in a distorted bent 120 degrees geometry to one C(45), one O(7), and one O(8) atom. The C(48)-O(7) bond length is 1.25 Å. The C(48)-O(8) bond length is 1.28 Å. In the fifty-third C site, C(59) is bonded in a distorted single-bond geometry to one C(72) and one H(30) atom. The C(59)-H(30) bond length is 0.95 Å. In the fifty-fourth C site, C(62) is bonded in a distorted single-bond geometry to one C(63) and one H(32) atom. The C(62)-C(63) bond length is 1.37 Å. The C(62)-H(32) bond length is 0.95 Å. In the fifty-fifth C site, C(63) is bonded in a trigonal planar geometry to one C(62), one C(64), and one C(66) atom. The C(63)-C(64) bond length is 1.36 Å. The C(63)-C(66) bond length is 1.41 Å. In the fifty-sixth C site, C(64) is bonded in a distorted single-bond geometry to one C(63) and one H(33) atom. The C(64)-H(33) bond length is 0.95 Å. In the fifty-seventh C site, C(66) is bonded in a bent 120 degrees geometry to one C(63), one O(10), and one O(11) atom. The C(66)-O(10) bond length is 1.28 Å. The C(66)-O(11) bond length is 1.22 Å. In the fifty-eighth C site, C(68) is bonded in a distorted single-bond geometry to one C(75) and one H(36) atom. The C(68)-H(36) bond length is 0.95 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(1), and one C(4) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(6), and one C(9) atom. In the third N site, N(4) is bonded in a trigonal planar geometry to one Cu(1), one C(16), and one C(19) atom. In the fourth N site, N(3) is bonded in a trigonal planar geometry to one Cu(1), one C(11), and one C(14) atom. There are twenty-eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(18) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(22) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(23) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(25) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(26) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(29) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(30) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(32) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(33) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(36) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(37) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(39) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(40) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(43) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(44) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(46) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(47) atom. In the twenty-fifth H site, H(30) is bonded in a single-bond geometry to one C(59) atom. In the twenty-sixth H site, H(32) is bonded in a single-bond geometry to one C(62) atom. In the twenty-seventh H site, H(33) is bonded in a single-bond geometry to one C(64) atom. In the twenty-eighth H site, H(36) is bonded in a single-bond geometry to one C(68) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Dy(1) and one C(27) atom. In the second O site, O(2) is bonded in a linear geometry to one Dy(1) and one C(27) atom. In the third O site, O(3) is bonded in a water-like geometry to one Dy(2) and one C(34) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Dy(1), one Dy(2), and one C(34) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Dy(1), one Dy(2), and one C(41) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one Dy(2) and one C(41) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Dy(2) and one C(48) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to one Dy(2) and one C(48) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one C(73) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one C(66) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Dy(2) and one C(66) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one C(76) atom. Linkers: 4 [O]C(=O)c1ccc(cc1)C1=C2C=CC3=[N]2[Cu@@]24n5c1ccc5C(=C1[N]2=C(C=C1)C(=c1n4c(=C3c2ccc(cc2)C(=O)[O])cc1)c1ccc(cc1)C(=O)[O])c1ccc(cc1)C(=O)[O] ,2 [O]C(=O)c1ccc(/C2=C3\C=C/C(=C(\c4ccc(C([O])=O)cc4)C4=N/C(=C(/c5ccc(C([O])=O)cc5)C5=CC=C([N]5)/C(c5ccc(C([O])=O)cc5)=C5/C=CC2=N5)C=C4)[N]3)cc1. Metal clusters: 8 [Dy] ,2 [Cu]. The MOF has largest included sphere 5.97 A, density 1.38 g/cm3, surface area 3619.09 m2/g, accessible volume 0.38 cm3/g
FOXHUX_clean
LaC20N6H12O10Cl(CH)12(CH2)8 is Indium-derived structured and crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of forty-eight 02329_fluka molecules, thirty-two 02329_fluka molecules, and four LaC20N6H12O10Cl clusters. In each LaC20N6H12O10Cl cluster, La(1) is bonded in a 9-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(5), and one Cl(1) atom. Both La(1)-O(1) bond lengths are 2.67 Å. Both La(1)-O(2) bond lengths are 2.46 Å. Both La(1)-O(3) bond lengths are 2.52 Å. Both La(1)-O(5) bond lengths are 2.62 Å. The La(1)-Cl(1) bond length is 2.87 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(3), and one H(15) atom. The C(1)-C(3) bond length is 1.42 Å. The C(1)-N(3) bond length is 1.30 Å. The C(1)-H(15) bond length is 0.93 Å. In the second C site, C(2) is bonded in a 2-coordinate geometry to one N(3) and one H(12) atom. The C(2)-N(3) bond length is 1.46 Å. The C(2)-H(12) bond length is 0.98 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(20), and one C(4) atom. The C(3)-C(20) bond length is 1.39 Å. The C(3)-C(4) bond length is 1.45 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one O(3) atom. The C(4)-O(3) bond length is 1.31 Å. In the fifth C site, C(7) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(9) atom. The C(7)-C(12) bond length is 1.41 Å. The C(7)-C(14) bond length is 1.44 Å. The C(7)-C(9) bond length is 1.41 Å. In the sixth C site, C(9) is bonded in a distorted single-bond geometry to one C(7) and one H(2) atom. The C(9)-H(2) bond length is 0.93 Å. In the seventh C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(7), one N(1), and one H(9) atom. The C(12)-N(1) bond length is 1.30 Å. The C(12)-H(9) bond length is 0.93 Å. In the eighth C site, C(13) is bonded in a 2-coordinate geometry to one N(1) and one H(1) atom. The C(13)-N(1) bond length is 1.48 Å. The C(13)-H(1) bond length is 0.98 Å. In the ninth C site, C(14) is bonded in a distorted single-bond geometry to one C(7) and one O(2) atom. The C(14)-O(2) bond length is 1.28 Å. In the tenth C site, C(20) is bonded in a distorted single-bond geometry to one C(3) and one H(13) atom. The C(20)-H(13) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(12) and one C(13) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. The N(2)-O(1) bond length is 1.24 Å. The N(2)-O(4) bond length is 1.31 Å. The N(2)-O(5) bond length is 1.27 Å. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one C(1) and one C(2) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(13) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(9) atom. In the third H site, H(9) is bonded in a single-bond geometry to one C(12) atom. In the fourth H site, H(12) is bonded in a single-bond geometry to one C(2) atom. In the fifth H site, H(13) is bonded in a single-bond geometry to one C(20) atom. In the sixth H site, H(15) is bonded in a single-bond geometry to one C(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one La(1) and one N(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one La(1) and one C(14) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one La(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one N(2) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one La(1) and one N(2) atom. Cl(1) is bonded in a single-bond geometry to one La(1) atom. Linkers: 8 [O]c1ccccc1/C=N/[C@@H]1CCCC[C@H]1/N=C/c1ccccc1[O]. Metal clusters: 4 [O]N1O[La]2([O])([O])([O])([O])(Cl)(O1)ON([O])O2. RCSR code: dia. The MOF has largest included sphere 5.26 A, density 1.15 g/cm3, surface area 4786.01 m2/g, accessible volume 0.33 cm3/g
SUHMEP_clean
Co5C18P3H9O18Cl crystallizes in the trigonal P-3c1 space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form CoO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. The Co(1)-O(1) bond length is 1.99 Å. The Co(1)-O(3) bond length is 1.96 Å. The Co(1)-O(4) bond length is 1.93 Å. The Co(1)-O(5) bond length is 1.94 Å. In the second Co site, Co(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CoO6 octahedra that share corners with three equivalent Co(1)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. All Co(2)-O(1) bond lengths are 2.11 Å. All Co(2)-O(2) bond lengths are 2.11 Å. In the third Co site, Co(3) is bonded to three equivalent O(6) and one Cl(1) atom to form CoClO3 tetrahedra that share corners with three equivalent P(1)O4 tetrahedra. All Co(3)-O(6) bond lengths are 1.93 Å. The Co(3)-Cl(1) bond length is 2.30 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(4) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-C(3) bond length is 1.36 Å. The C(1)-C(4) bond length is 1.42 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(2), and one O(3) atom. The C(2)-O(2) bond length is 1.25 Å. The C(2)-O(3) bond length is 1.26 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(1) atom. The C(3)-C(5) bond length is 1.41 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(1) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(6) atom. The C(5)-C(5) bond length is 1.42 Å. The C(5)-C(6) bond length is 1.42 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. P(1) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(3)ClO3 tetrahedra, and corners with three equivalent Co(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.52 Å. The P(1)-O(5) bond length is 1.53 Å. The P(1)-O(6) bond length is 1.52 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Co(2) and one C(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Co(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Co(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Co(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one P(1) atom. Cl(1) is bonded in a single-bond geometry to one Co(3) atom. Linkers: 6 [O]C(=O)c1ccc2cc(C([O])=O)ccc2c1. Metal clusters: 20 [Co]. The MOF has largest included sphere 8.36 A, density 1.26 g/cm3, surface area 2902.34 m2/g, accessible volume 0.38 cm3/g
KOJTOU_clean
Ni2C15N2H12O7 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(12), one O(2), one O(3), and one O(9) atom to form a mixture of edge and corner-sharing NiO5 square pyramids. The corner-sharing octahedral tilt angles are 49°. The Ni(1)-O(10) bond length is 2.03 Å. The Ni(1)-O(12) bond length is 2.04 Å. The Ni(1)-O(2) bond length is 2.15 Å. The Ni(1)-O(3) bond length is 2.00 Å. The Ni(1)-O(9) bond length is 2.08 Å. In the second Ni site, Ni(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(13), one O(7), and one O(8) atom. The Ni(2)-O(1) bond length is 2.16 Å. The Ni(2)-O(13) bond length is 2.05 Å. The Ni(2)-O(7) bond length is 1.99 Å. The Ni(2)-O(8) bond length is 2.04 Å. In the third Ni site, Ni(3) is bonded to one N(3), one O(1), one O(3), one O(4), one O(6), and one O(7) atom to form NiNO5 octahedra that share a cornercorner with one Ni(1)O5 square pyramid and an edgeedge with one Ni(4)NO5 octahedra. The Ni(3)-N(3) bond length is 2.07 Å. The Ni(3)-O(1) bond length is 2.10 Å. The Ni(3)-O(3) bond length is 2.04 Å. The Ni(3)-O(4) bond length is 2.04 Å. The Ni(3)-O(6) bond length is 2.05 Å. The Ni(3)-O(7) bond length is 2.06 Å. In the fourth Ni site, Ni(4) is bonded to one N(1), one O(11), one O(2), one O(3), one O(5), and one O(7) atom to form NiNO5 octahedra that share an edgeedge with one Ni(3)NO5 octahedra and an edgeedge with one Ni(1)O5 square pyramid. The Ni(4)-N(1) bond length is 2.06 Å. The Ni(4)-O(11) bond length is 2.05 Å. The Ni(4)-O(2) bond length is 2.10 Å. The Ni(4)-O(3) bond length is 2.05 Å. The Ni(4)-O(5) bond length is 2.05 Å. The Ni(4)-O(7) bond length is 2.03 Å. There are thirty inequivalent C sites. In the first C site, C(17) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(23) atom. The C(17)-C(11) bond length is 1.49 Å. The C(17)-C(12) bond length is 1.39 Å. The C(17)-C(23) bond length is 1.39 Å. In the second C site, C(18) is bonded in a 2-coordinate geometry to one N(3) and one H(8) atom. The C(18)-N(3) bond length is 1.33 Å. The C(18)-H(8) bond length is 0.93 Å. In the third C site, C(19) is bonded in a distorted trigonal planar geometry to one C(1), one C(27), and one N(4) atom. The C(19)-C(1) bond length is 1.40 Å. The C(19)-C(27) bond length is 1.51 Å. The C(19)-N(4) bond length is 1.34 Å. In the fourth C site, C(20) is bonded in a trigonal planar geometry to one C(25), one C(3), and one N(2) atom. The C(20)-C(25) bond length is 1.50 Å. The C(20)-C(3) bond length is 1.40 Å. The C(20)-N(2) bond length is 1.35 Å. In the fifth C site, C(21) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(9) atom. The C(21)-C(1) bond length is 1.39 Å. The C(21)-C(5) bond length is 1.38 Å. The C(21)-H(9) bond length is 0.93 Å. In the sixth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(10) atom. The C(22)-N(1) bond length is 1.34 Å. The C(22)-H(10) bond length is 0.93 Å. In the seventh C site, C(23) is bonded in a distorted single-bond geometry to one C(17) and one H(11) atom. The C(23)-H(11) bond length is 0.93 Å. In the eighth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(14), and one O(9) atom. The C(24)-C(16) bond length is 1.51 Å. The C(24)-O(14) bond length is 1.26 Å. The C(24)-O(9) bond length is 1.26 Å. In the ninth C site, C(25) is bonded in a trigonal non-coplanar geometry to one C(20); one H(13); and two equivalent H(12,14) atoms. The C(25)-H(13) bond length is 0.96 Å. Both C(25)-H(12,14) bond lengths are 0.96 Å. In the tenth C site, C(26) is bonded in a trigonal non-coplanar geometry to one C(13); one H(15); and two equivalent H(16,17) atoms. The C(26)-C(13) bond length is 1.49 Å. The C(26)-H(15) bond length is 0.96 Å. Both C(26)-H(16,17) bond lengths are 0.96 Å. In the eleventh C site, C(27) is bonded in a trigonal non-coplanar geometry to one C(19); one H(18); and two equivalent H(19,20) atoms. The C(27)-H(18) bond length is 0.96 Å. Both C(27)-H(19,20) bond lengths are 0.96 Å. In the twelfth C site, C(28) is bonded in a distorted trigonal planar geometry to one C(16), one C(2), and one H(21) atom. The C(28)-C(16) bond length is 1.38 Å. The C(28)-C(2) bond length is 1.38 Å. The C(28)-H(21) bond length is 0.93 Å. In the thirteenth C site, C(29) is bonded in a trigonal planar geometry to one C(30), one C(5), and one N(4) atom. The C(29)-C(30) bond length is 1.51 Å. The C(29)-C(5) bond length is 1.39 Å. The C(29)-N(4) bond length is 1.35 Å. In the fourteenth C site, C(30) is bonded in a trigonal non-coplanar geometry to one C(29), one H(22), one H(23), and one H(24) atom. The C(30)-H(22) bond length is 0.96 Å. The C(30)-H(23) bond length is 0.96 Å. The C(30)-H(24) bond length is 0.96 Å. In the fifteenth C site, C(1) is bonded in a trigonal planar geometry to one C(14), one C(19), and one C(21) atom. The C(1)-C(14) bond length is 1.50 Å. In the sixteenth C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(28), one N(3), and one H(3) atom. The C(2)-N(3) bond length is 1.35 Å. The C(2)-H(3) bond length is 0.93 Å. In the seventeenth C site, C(3) is bonded in a trigonal planar geometry to one C(20), one C(6), and one C(8) atom. The C(3)-C(6) bond length is 1.37 Å. The C(3)-C(8) bond length is 1.51 Å. In the eighteenth C site, C(4) is bonded in a distorted single-bond geometry to one C(16) and one H(4) atom. The C(4)-C(16) bond length is 1.39 Å. The C(4)-H(4) bond length is 0.93 Å. In the nineteenth C site, C(5) is bonded in a trigonal planar geometry to one C(10), one C(21), and one C(29) atom. The C(5)-C(10) bond length is 1.52 Å. In the twentieth C site, C(6) is bonded in a single-bond geometry to one C(15), one C(3), and one H(5) atom. The C(6)-C(15) bond length is 1.39 Å. The C(6)-H(5) bond length is 0.93 Å. In the twenty-first C site, C(7) is bonded in a distorted trigonal planar geometry to one C(12), one N(1), and one H(6) atom. The C(7)-C(12) bond length is 1.36 Å. The C(7)-N(1) bond length is 1.34 Å. The C(7)-H(6) bond length is 0.93 Å. In the twenty-second C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(2), and one O(8) atom. The C(8)-O(2) bond length is 1.27 Å. The C(8)-O(8) bond length is 1.26 Å. In the twenty-third C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(1), and one O(10) atom. The C(9)-C(15) bond length is 1.50 Å. The C(9)-O(1) bond length is 1.27 Å. The C(9)-O(10) bond length is 1.25 Å. In the twenty-fourth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(13), and one O(4) atom. The C(10)-O(13) bond length is 1.27 Å. The C(10)-O(4) bond length is 1.24 Å. In the twenty-fifth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(5), and one O(6) atom. The C(11)-O(5) bond length is 1.27 Å. The C(11)-O(6) bond length is 1.26 Å. In the twenty-sixth C site, C(12) is bonded in a distorted single-bond geometry to one C(17), one C(7), and one H(7) atom. The C(12)-H(7) bond length is 0.93 Å. In the twenty-seventh C site, C(13) is bonded in a trigonal planar geometry to one C(15), one C(26), and one N(2) atom. The C(13)-C(15) bond length is 1.41 Å. The C(13)-N(2) bond length is 1.36 Å. In the twenty-eighth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(11), and one O(12) atom. The C(14)-O(11) bond length is 1.26 Å. The C(14)-O(12) bond length is 1.27 Å. In the twenty-ninth C site, C(15) is bonded in a trigonal planar geometry to one C(13), one C(6), and one C(9) atom. In the thirtieth C site, C(16) is bonded in a trigonal planar geometry to one C(24), one C(28), and one C(4) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ni(4), one C(22), and one C(7) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(13) and one C(20) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ni(3), one C(18), and one C(2) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one C(19) and one C(29) atom. There are twenty-one inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. The H(1)-O(3) bond length is 0.98 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(7) atom. The H(2)-O(7) bond length is 0.98 Å. In the third H site, H(3) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(7) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(18) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(21) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(22) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(23) atom. In the twelfth H site, H(12,14) is bonded in a single-bond geometry to one C(25) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(25) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(26) atom. In the fifteenth H site, H(16,17) is bonded in a single-bond geometry to one C(26) atom. In the sixteenth H site, H(18) is bonded in a single-bond geometry to one C(27) atom. In the seventeenth H site, H(19,20) is bonded in a single-bond geometry to one C(27) atom. In the eighteenth H site, H(21) is bonded in a single-bond geometry to one C(28) atom. In the nineteenth H site, H(22) is bonded in a single-bond geometry to one C(30) atom. In the twentieth H site, H(23) is bonded in a single-bond geometry to one C(30) atom. In the twenty-first H site, H(24) is bonded in a single-bond geometry to one C(30) atom. There are fourteen inequivalent O sites. In the first O site, O(12) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(14) atom. In the second O site, O(13) is bonded in a distorted single-bond geometry to one Ni(2) and one C(10) atom. In the third O site, O(14) is bonded in a single-bond geometry to one C(24) atom. In the fourth O site, O(9) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(24) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ni(4) and one C(11) atom. In the sixth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one C(9) atom. In the seventh O site, O(8) is bonded in a distorted single-bond geometry to one Ni(2) and one C(8) atom. In the eighth O site, O(7) is bonded in a distorted single-bond geometry to one Ni(2), one Ni(3), one Ni(4), and one H(2) atom. In the ninth O site, O(6) is bonded in a bent 120 degrees geometry to one Ni(3) and one C(11) atom. In the tenth O site, O(1) is bonded in a 3-coordinate geometry to one Ni(2), one Ni(3), and one C(9) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Ni(4) and one C(14) atom. In the twelfth O site, O(2) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(4), and one C(8) atom. In the thirteenth O site, O(3) is bonded in a distorted single-bond geometry to one Ni(1), one Ni(3), one Ni(4), and one H(1) atom. In the fourteenth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ni(3) and one C(10) atom. Linkers: 8 Cc1nc(C)c(C([O])=O)cc1C([O])=O ,8 [O]C(=O)c1ccncc1. Metal clusters: 4 O=[C]O[Ni]1(O)O[C]O[Ni]2O[C]O[Ni](O)O[C]O[Ni](O[C]O2)O[C]O1. The MOF has largest included sphere 6.48 A, density 1.06 g/cm3, surface area 3670.74 m2/g, accessible volume 0.57 cm3/g
KAVJEX01_clean
NdC16H6(NO4)2 crystallizes in the cubic Ia-3 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a cuboctahedral geometry to six equivalent O(1) and six equivalent O(2) atoms. All Nd(1)-O(1) bond lengths are 2.61 Å. All Nd(1)-O(2) bond lengths are 2.63 Å. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to three equivalent O(2), three equivalent O(3), and three equivalent O(4) atoms. All Nd(2)-O(2) bond lengths are 2.45 Å. All Nd(2)-O(3) bond lengths are 2.50 Å. All Nd(2)-O(4) bond lengths are 2.49 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.27 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(6), and one C(8) atom. The C(2)-C(6) bond length is 1.38 Å. The C(2)-C(8) bond length is 1.38 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(3)-C(4) bond length is 1.49 Å. The C(3)-O(3) bond length is 1.27 Å. The C(3)-O(4) bond length is 1.28 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(7) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-C(7) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one N(1) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-N(1) bond length is 1.44 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(2), one C(5), and one H(1) atom. The C(6)-H(1) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(7)-H(2) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(2) and one H(3) atom. The C(8)-H(3) bond length is 0.95 Å. N(1) is bonded in a single-bond geometry to one C(5) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(8) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Nd(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Nd(1), one Nd(2), and one C(1) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one Nd(2) and one C(3) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one Nd(2) and one C(3) atom. Linkers: 24 [N]c1cc(C([O])=O)ccc1C([O])=O. Metal clusters: 4 O=[C]O[Nd]12(O[C]=O)(O[C]=O)O[C]O[Nd]34(O[C]O1)(O[C]O2)O[C]O[Nd](O[C]=O)(O[C]=O)(O[C]=O)(O[C]O3)O[C]O4. RCSR code: pcu. The MOF has largest included sphere 9.53 A, density 1.03 g/cm3, surface area 3203.92 m2/g, accessible volume 0.57 cm3/g
NIGFOZ_clean
TbH3(C3O2)3 crystallizes in the monoclinic C2/c space group. Tb(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. The Tb(1)-O(1) bond length is 2.40 Å. The Tb(1)-O(2) bond length is 2.44 Å. The Tb(1)-O(3) bond length is 2.41 Å. The Tb(1)-O(5) bond length is 2.32 Å. The Tb(1)-O(6) bond length is 2.29 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-C(7) bond length is 1.40 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(8) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-C(8) bond length is 1.50 Å. In the fifth C site, C(5) is bonded in a single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(9) atom. The C(6)-C(7) bond length is 1.38 Å. The C(6)-C(9) bond length is 1.51 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(4), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.26 Å. The C(8)-O(4) bond length is 1.22 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.26 Å. The C(9)-O(6) bond length is 1.24 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Tb(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Tb(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one Tb(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one C(8) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Tb(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Tb(1) and one C(9) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 2 [C]1O[Tb]23(O1)(O[C]O2)O[C]O[Tb]12(O[C]O1)(O[C]O2)O[C]O3. The MOF has largest included sphere 7.50 A, density 1.19 g/cm3, surface area 2891.59 m2/g, accessible volume 0.55 cm3/g
WILFAZ_clean
Ag2H10(C3N2)5 crystallizes in the orthorhombic Pnnm space group. Ag(1) is bonded in a distorted square pyramidal geometry to one N(1), one N(2), one N(3), one N(4), and one N(5) atom. The Ag(1)-N(1) bond length is 2.45 Å. The Ag(1)-N(2) bond length is 2.37 Å. The Ag(1)-N(3) bond length is 2.36 Å. The Ag(1)-N(4) bond length is 2.56 Å. The Ag(1)-N(5) bond length is 2.45 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(1), and one H(1) atom. The C(1)-C(8) bond length is 1.42 Å. The C(1)-N(1) bond length is 1.30 Å. The C(1)-H(1) bond length is 0.94 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(2), and one H(2) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-N(2) bond length is 1.31 Å. The C(2)-H(2) bond length is 0.94 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(4) atom. The C(3)-C(3) bond length is 1.43 Å. The C(3)-C(4) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(3), and one H(3) atom. The C(4)-N(3) bond length is 1.29 Å. The C(4)-H(3) bond length is 0.94 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(6), one N(4), and one H(4) atom. The C(5)-C(6) bond length is 1.43 Å. The C(5)-N(4) bond length is 1.33 Å. The C(5)-H(4) bond length is 0.94 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(6), and one C(7) atom. The C(6)-C(6) bond length is 1.33 Å. The C(6)-C(7) bond length is 1.43 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(6), one N(5), and one H(5) atom. The C(7)-N(5) bond length is 1.35 Å. The C(7)-H(5) bond length is 0.94 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(8) and two equivalent C(1) atoms. The C(8)-C(8) bond length is 1.34 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(1), and one N(1) atom. The N(1)-N(1) bond length is 1.37 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(2), and one N(2) atom. The N(2)-N(2) bond length is 1.39 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(4), and one N(3) atom. The N(3)-N(3) bond length is 1.41 Å. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(5), and one N(4) atom. The N(4)-N(4) bond length is 1.38 Å. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(7), and one N(5) atom. The N(5)-N(5) bond length is 1.33 Å. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. Linkers: 10 c1nncc2cnncc12. Metal clusters: 8 [Ag]. The MOF has largest included sphere 4.62 A, density 1.64 g/cm3, surface area 3373.59 m2/g, accessible volume 0.26 cm3/g
ISIYUF02_clean
Er2H9(C4O9)2 crystallizes in the monoclinic C2/c space group. Er(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. The Er(1)-O(1) bond length is 2.38 Å. The Er(1)-O(2) bond length is 2.36 Å. The Er(1)-O(3) bond length is 2.26 Å. The Er(1)-O(4) bond length is 2.40 Å. The Er(1)-O(5) bond length is 2.30 Å. The Er(1)-O(6) bond length is 2.30 Å. The Er(1)-O(7) bond length is 2.39 Å. The Er(1)-O(8) bond length is 2.28 Å. The Er(1)-O(9) bond length is 2.34 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(1), one O(1), and one O(2) atom. The C(1)-H(1) bond length is 0.93 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.23 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2), one O(5), and one O(6) atom. The C(2)-H(2) bond length is 0.93 Å. The C(2)-O(5) bond length is 1.22 Å. The C(2)-O(6) bond length is 1.23 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one H(3), one O(4), and one O(7) atom. The C(3)-H(3) bond length is 0.93 Å. The C(3)-O(4) bond length is 1.21 Å. The C(3)-O(7) bond length is 1.23 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one H(5) and two equivalent O(3) atoms. The C(4)-H(5) bond length is 0.93 Å. Both C(4)-O(3) bond lengths are 1.21 Å. In the fifth C site, C(5) is bonded in a distorted hexagonal planar geometry to two equivalent H(4), two equivalent O(8), and two equivalent O(9) atoms. Both C(5)-H(4) bond lengths are 0.93 Å. Both C(5)-O(8) bond lengths are 1.22 Å. Both C(5)-O(9) bond lengths are 1.20 Å. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a 3-coordinate geometry to one C(5), one O(8), and one O(9) atom. The H(4)-O(8) bond length is 1.19 Å. The H(4)-O(9) bond length is 1.17 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(4) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one Er(1) and one C(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Er(1) and one C(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Er(1) and one C(2) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Er(1) and one C(3) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Er(1), one C(5), one H(4), and one O(9) atom. The O(8)-O(9) bond length is 1.00 Å. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Er(1), one C(5), one H(4), and one O(8) atom. Linkers: 1 C1OO1.O=O ,2 [O]OCO[O] ,1 O=O.[CH2]O[O]. Metal clusters: 8 [Er]. The MOF has largest included sphere 4.26 A, density 2.05 g/cm3, surface area 2587.64 m2/g, accessible volume 0.25 cm3/g
EKIDIL_clean
CsGa6P6(O13F2)2 crystallizes in the orthorhombic Pbcn space group. Cs(1) is bonded in a distorted q6 geometry to two equivalent O(12), two equivalent O(7), two equivalent O(9), and four equivalent O(13) atoms. Both Cs(1)-O(12) bond lengths are 3.28 Å. Both Cs(1)-O(7) bond lengths are 3.29 Å. Both Cs(1)-O(9) bond lengths are 3.10 Å. There are two shorter (3.34 Å) and two longer (3.36 Å) Cs(1)-O(13) bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form GaO4F2 octahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, a cornercorner with one Ga(2)O4F trigonal bipyramid, and a cornercorner with one Ga(3)O4F trigonal bipyramid. The Ga(1)-O(1) bond length is 1.93 Å. The Ga(1)-O(2) bond length is 1.95 Å. The Ga(1)-O(3) bond length is 1.93 Å. The Ga(1)-O(4) bond length is 1.91 Å. The Ga(1)-F(1) bond length is 1.93 Å. The Ga(1)-F(2) bond length is 2.00 Å. In the second Ga site, Ga(2) is bonded to one O(5), one O(7), one O(8), one O(9), and one F(1) atom to form GaO4F trigonal bipyramids that share a cornercorner with one Ga(1)O4F2 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. The Ga(2)-O(5) bond length is 1.85 Å. The Ga(2)-O(7) bond length is 1.84 Å. The Ga(2)-O(8) bond length is 1.85 Å. The Ga(2)-O(9) bond length is 1.91 Å. The Ga(2)-F(1) bond length is 2.02 Å. In the third Ga site, Ga(3) is bonded to one O(10), one O(11), one O(12), one O(6), and one F(2) atom to form GaO4F trigonal bipyramids that share a cornercorner with one Ga(1)O4F2 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. The Ga(3)-O(10) bond length is 2.01 Å. The Ga(3)-O(11) bond length is 1.82 Å. The Ga(3)-O(12) bond length is 1.84 Å. The Ga(3)-O(6) bond length is 1.84 Å. The Ga(3)-F(2) bond length is 2.02 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Ga(1)O4F2 octahedra, a cornercorner with one Ga(2)O4F trigonal bipyramid, and a cornercorner with one Ga(3)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(4) bond length is 1.53 Å. The P(1)-O(5) bond length is 1.54 Å. The P(1)-O(6) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(10), one O(11), one O(2), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4F2 octahedra, a cornercorner with one Ga(2)O4F trigonal bipyramid, and corners with two equivalent Ga(3)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. The P(2)-O(10) bond length is 1.54 Å. The P(2)-O(11) bond length is 1.53 Å. The P(2)-O(2) bond length is 1.53 Å. The P(2)-O(7) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(12), one O(3), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4F2 octahedra, a cornercorner with one Ga(3)O4F trigonal bipyramid, and corners with two equivalent Ga(2)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. The P(3)-O(12) bond length is 1.55 Å. The P(3)-O(3) bond length is 1.53 Å. The P(3)-O(8) bond length is 1.53 Å. The P(3)-O(9) bond length is 1.53 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ga(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ga(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ga(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(3) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Cs(1), one Ga(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Ga(3) and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ga(3), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a water-like geometry to two equivalent Cs(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Ga(1) and one Ga(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Ga(1) and one Ga(3) atom. Linkers: 24 [O]P([O])([O])=O. Metal clusters: 4 [Cs] ,24 [Ga]. The MOF has largest included sphere 5.81 A, density 2.57 g/cm3, surface area 1946.16 m2/g, accessible volume 0.15 cm3/g
OVUVIL_clean
ZnC16NH4O8 is alpha Po structured and crystallizes in the tetragonal I4/mcm space group. The structure is zero-dimensional and consists of four ZnC16NH4O8 clusters. Zn(1) is bonded in a distorted square pyramidal geometry to one N(1) and four equivalent O(1) atoms. The Zn(1)-N(1) bond length is 2.06 Å. All Zn(1)-O(1) bond lengths are 2.03 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(5) and one O(2) atom. The C(1)-C(5) bond length is 1.40 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to two equivalent C(3) and one N(1) atom. There is one shorter (1.01 Å) and one longer (1.13 Å) C(2)-C(3) bond length. The C(2)-N(1) bond length is 1.49 Å. In the third C site, C(3) is bonded in a 3-coordinate geometry to two equivalent C(2) and one N(1) atom. The C(3)-N(1) bond length is 1.47 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(5) and two equivalent O(1) atoms. The C(4)-C(5) bond length is 1.49 Å. Both C(4)-O(1) bond lengths are 1.25 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4) and two equivalent C(1) atoms. N(1) is bonded in a 9-coordinate geometry to one Zn(1), four equivalent C(2), and four equivalent C(3) atoms. H(1) is bonded in a single-bond geometry to one O(2) atom. The H(1)-O(2) bond length is 0.84 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(4) atom. In the second O site, O(2) is bonded in a water-like geometry to one C(1) and one H(1) atom. Linkers: 1 [C]12[C@@]34[C]5[C@@]62[C]2[C@]71[N@@]14[C@]48[C]3[C@]35[N@]56[C@]62[C]7[C@@]21[C]8[C@@]5([C]43)[C]62 ,3 [C]12[C@@]34[C]5[C@@]62[C]2[C@]71[N@@]14[C@]48[C]3[C@]35[N@@]56[C@]62[C]7[C@@]21[C]8[C@@]5([C]43)[C]62 ,8 [O]C(=O)c1c(O)c(O)c(C([O])=O)c(O)c1O. Metal clusters: 4 [C]1O[Zn]23O[C]O[Zn](O1)(O[C]O2)O[C]O3. The MOF has largest included sphere 7.09 A, density 1.23 g/cm3, surface area 2978.48 m2/g, accessible volume 0.45 cm3/g
MAZYER_clean
KCd(CO2)4 crystallizes in the monoclinic C2/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a distorted hexagonal planar geometry to two equivalent O(3), two equivalent O(4), and two equivalent O(8) atoms. Both K(1)-O(3) bond lengths are 2.71 Å. Both K(1)-O(4) bond lengths are 2.71 Å. Both K(1)-O(8) bond lengths are 2.76 Å. In the second K site, K(2) is bonded in a distorted hexagonal planar geometry to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. Both K(2)-O(5) bond lengths are 2.71 Å. Both K(2)-O(6) bond lengths are 2.73 Å. Both K(2)-O(7) bond lengths are 2.76 Å. Cd(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. The Cd(1)-O(1) bond length is 2.33 Å. The Cd(1)-O(2) bond length is 2.36 Å. The Cd(1)-O(3) bond length is 2.36 Å. The Cd(1)-O(4) bond length is 2.42 Å. The Cd(1)-O(5) bond length is 2.42 Å. The Cd(1)-O(6) bond length is 2.46 Å. The Cd(1)-O(7) bond length is 2.50 Å. The Cd(1)-O(8) bond length is 2.53 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(8) atom. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(8) bond length is 1.25 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(7) atom. The C(2)-O(2) bond length is 1.25 Å. The C(2)-O(7) bond length is 1.25 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(6) atom. The C(3)-O(3) bond length is 1.25 Å. The C(3)-O(6) bond length is 1.25 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(4) and one O(5) atom. The C(4)-O(4) bond length is 1.26 Å. The C(4)-O(5) bond length is 1.24 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one K(1), one Cd(1), and one C(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one K(1), one Cd(1), and one C(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one K(2), one Cd(1), and one C(4) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one K(2), one Cd(1), and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one K(2), one Cd(1), and one C(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one K(1), one Cd(1), and one C(1) atom. Linkers: 16 [O]C(=O)C([O])=O. Metal clusters: 8 [K] ,8 [Cd]. The MOF has largest included sphere 4.43 A, density 1.95 g/cm3, surface area 2223.72 m2/g, accessible volume 0.13 cm3/g
LULXAS_clean
Na2CoH6(C7O4)2(CH)2 crystallizes in the tetragonal P4_3 space group. The structure consists of eight 02329_fluka molecules inside a Na2CoH6(C7O4)2 framework. In the Na2CoH6(C7O4)2 framework, there are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted octahedral geometry to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom. The Na(1)-O(1) bond length is 2.33 Å. The Na(1)-O(2) bond length is 2.48 Å. The Na(1)-O(4) bond length is 2.30 Å. The Na(1)-O(5) bond length is 2.41 Å. The Na(1)-O(6) bond length is 2.46 Å. The Na(1)-O(8) bond length is 2.54 Å. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(3), one O(5), one O(6), and one O(8) atom. The Na(2)-O(3) bond length is 2.32 Å. The Na(2)-O(5) bond length is 2.83 Å. The Na(2)-O(6) bond length is 2.51 Å. The Na(2)-O(8) bond length is 2.38 Å. Co(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), one O(6), and one O(7) atom. The Co(1)-O(1) bond length is 2.42 Å. The Co(1)-O(2) bond length is 2.01 Å. The Co(1)-O(4) bond length is 1.99 Å. The Co(1)-O(6) bond length is 2.04 Å. The Co(1)-O(7) bond length is 2.09 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(6) bond length is 1.39 Å. The C(1)-C(7) bond length is 1.50 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-H(1) bond length is 0.95 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-C(8) bond length is 1.49 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(4)-H(2) bond length is 0.95 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(1) and one H(4) atom. The C(6)-H(4) bond length is 0.95 Å. In the sixth C site, C(7) is bonded in a bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.24 Å. The C(7)-O(2) bond length is 1.28 Å. In the seventh C site, C(8) is bonded in a bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.22 Å. The C(8)-O(4) bond length is 1.30 Å. In the eighth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(15) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(14) bond length is 1.40 Å. The C(9)-C(15) bond length is 1.51 Å. In the ninth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one H(5) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-H(5) bond length is 0.95 Å. In the tenth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(16) atom. The C(11)-C(12) bond length is 1.37 Å. The C(11)-C(16) bond length is 1.52 Å. In the eleventh C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(6) atom. The C(12)-H(6) bond length is 0.95 Å. In the twelfth C site, C(14) is bonded in a distorted single-bond geometry to one C(9) and one H(8) atom. The C(14)-H(8) bond length is 0.95 Å. In the thirteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(5), and one O(6) atom. The C(15)-O(5) bond length is 1.25 Å. The C(15)-O(6) bond length is 1.29 Å. In the fourteenth C site, C(16) is bonded in a bent 120 degrees geometry to one C(11), one O(7), and one O(8) atom. The C(16)-O(7) bond length is 1.28 Å. The C(16)-O(8) bond length is 1.24 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(14) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Co(1), and one C(7) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Na(1), one Co(1), and one C(7) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Na(2) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Na(1), one Co(1), and one C(8) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one C(15) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Co(1), and one C(15) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Co(1) and one C(16) atom. In the eighth O site, O(8) is bonded in a 1-coordinate geometry to one Na(1), one Na(2), and one C(16) atom. Linkers: 8 [O]C(=O)c1cccc(C([O])=O)c1. Metal clusters: 8 [Na] ,4 [Co]. The MOF has largest included sphere 4.15 A, density 1.37 g/cm3, surface area 3467.08 m2/g, accessible volume 0.25 cm3/g
GIVNIK_clean
AgZnC29N6H15(CH)3 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty-four 02329_fluka molecules and four AgZnC29N6H15 clusters. In each AgZnC29N6H15 cluster, Ag(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one N(6) atom. The Ag(1)-N(1) bond length is 2.26 Å. The Ag(1)-N(6) bond length is 2.34 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted tetrahedral geometry to two equivalent N(2) and two equivalent N(3) atoms. Both Zn(1)-N(2) bond lengths are 1.98 Å. Both Zn(1)-N(3) bond lengths are 2.00 Å. In the second Zn site, Zn(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent N(4) and two equivalent N(5) atoms. Both Zn(2)-N(4) bond lengths are 2.01 Å. Both Zn(2)-N(5) bond lengths are 1.99 Å. There are twenty-nine inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one C(2) and one N(1) atom. The C(1)-C(2) bond length is 1.43 Å. The C(1)-N(1) bond length is 1.13 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-C(4) bond length is 1.41 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(5), and one H(1) atom. The C(3)-C(5) bond length is 1.40 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(3), one C(7), and one H(3) atom. The C(5)-C(7) bond length is 1.41 Å. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(7) and one H(4) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-H(4) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(5), one C(6), and one C(8) atom. The C(7)-C(8) bond length is 1.49 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(10), one C(7), and one C(9) atom. The C(8)-C(10) bond length is 1.42 Å. The C(8)-C(9) bond length is 1.38 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(11), one C(8), and one N(2) atom. The C(9)-C(11) bond length is 1.44 Å. The C(9)-N(2) bond length is 1.42 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(8) and one N(3) atom. The C(10)-N(3) bond length is 1.38 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(9) and one H(5) atom. The C(11)-H(5) bond length is 0.93 Å. In the twelfth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(8) atom. The C(14)-N(2) bond length is 1.33 Å. The C(14)-H(8) bond length is 0.93 Å. In the thirteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(16) and one H(9) atom. The C(15)-C(16) bond length is 1.41 Å. The C(15)-H(9) bond length is 0.93 Å. In the fourteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(15), one C(18), and one N(3) atom. The C(16)-C(18) bond length is 1.45 Å. The C(16)-N(3) bond length is 1.36 Å. In the fifteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(16), one C(21), and one N(4) atom. The C(18)-C(21) bond length is 1.42 Å. The C(18)-N(4) bond length is 1.35 Å. In the sixteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(22) and one H(11) atom. The C(19)-C(22) bond length is 1.43 Å. The C(19)-H(11) bond length is 0.93 Å. In the seventeenth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(12) atom. The C(20)-N(5) bond length is 1.34 Å. The C(20)-H(12) bond length is 0.93 Å. In the eighteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(18) and one H(13) atom. The C(21)-H(13) bond length is 0.93 Å. In the nineteenth C site, C(22) is bonded in a distorted trigonal planar geometry to one C(19), one C(25), and one N(5) atom. The C(22)-C(25) bond length is 1.41 Å. The C(22)-N(5) bond length is 1.39 Å. In the twentieth C site, C(23) is bonded in a distorted single-bond geometry to one C(24) and one H(14) atom. The C(23)-C(24) bond length is 1.43 Å. The C(23)-H(14) bond length is 0.93 Å. In the twenty-first C site, C(24) is bonded in a distorted single-bond geometry to one C(23), one C(25), and one N(4) atom. The C(24)-C(25) bond length is 1.40 Å. The C(24)-N(4) bond length is 1.41 Å. In the twenty-second C site, C(25) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(26) atom. The C(25)-C(26) bond length is 1.48 Å. In the twenty-third C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(28) atom. The C(26)-C(27) bond length is 1.39 Å. The C(26)-C(28) bond length is 1.39 Å. In the twenty-fourth C site, C(27) is bonded in a distorted single-bond geometry to one C(26) and one H(15) atom. The C(27)-H(15) bond length is 0.93 Å. In the twenty-fifth C site, C(28) is bonded in a distorted single-bond geometry to one C(26) and one H(16) atom. The C(28)-H(16) bond length is 0.93 Å. In the twenty-sixth C site, C(29) is bonded in a distorted single-bond geometry to one C(31) and one H(17) atom. The C(29)-C(31) bond length is 1.39 Å. The C(29)-H(17) bond length is 0.93 Å. In the twenty-seventh C site, C(30) is bonded in a distorted single-bond geometry to one C(31) and one H(18) atom. The C(30)-C(31) bond length is 1.39 Å. The C(30)-H(18) bond length is 0.93 Å. In the twenty-eighth C site, C(31) is bonded in a trigonal planar geometry to one C(29), one C(30), and one C(32) atom. The C(31)-C(32) bond length is 1.43 Å. In the twenty-ninth C site, C(32) is bonded in a linear geometry to one C(31) and one N(6) atom. The C(32)-N(6) bond length is 1.16 Å. There are six inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one Zn(1), one C(14), and one C(9) atom. In the second N site, N(1) is bonded in a linear geometry to one Ag(1) and one C(1) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Zn(1), one C(10), and one C(16) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Zn(2), one C(18), and one C(24) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Zn(2), one C(20), and one C(22) atom. In the sixth N site, N(6) is bonded in a bent 150 degrees geometry to one Ag(1) and one C(32) atom. There are fifteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(19) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(20) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(21) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(23) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(27) atom. In the thirteenth H site, H(16) is bonded in a single-bond geometry to one C(28) atom. In the fourteenth H site, H(17) is bonded in a single-bond geometry to one C(29) atom. In the fifteenth H site, H(18) is bonded in a single-bond geometry to one C(30) atom. Linkers: 1 N#Cc1ccc([C](C2=C[CH]C([C]3C=CC(/C(=C4/C=CC=N4)c4ccc(C#N)cc4)=N3)=N2)C2=NC=C[CH]2)cc1 ,1 N#Cc1ccc([C](C2=CC=C(C3=CC=C([C](C4=NC=C[CH]4)c4ccc(C#N)cc4)[N]3)[N]2)C2=C[CH]C=N2)cc1 ,1 N#Cc1ccc([C](C2=CC=C(C3=N[C]([C](C4=NC=C[CH]4)c4ccc(C#N)cc4)C=C3)[N]2)C2=C[CH]C=N2)cc1 ,1 N#Cc1ccc([C](C2=C[CH]C(C3=NC(/C(=C4/C=CC=N4)c4ccc(C#N)cc4)=C[CH]3)=N2)C2=NC=C[CH]2)cc1 ,1 N#Cc1ccc(/C(C2=C[CH]C([C]3C=CC(/C(=C4/C=CC=N4)c4ccc(C#N)cc4)=N3)=N2)=C2\C=CC=N2)cc1 ,1 N#Cc1ccc([C]([C]2C=CC([C]3C=CC([C](C4=N[CH]C=C4)c4ccc(C#N)cc4)=N3)=N2)C2=N[CH]C=C2)cc1 ,1 N#Cc1ccc(/C(C2=NC=C[CH]2)=C2\C=CC([C]3C=CC(/C(=C4/C=CC=N4)c4ccc(C#N)cc4)=N3)=N2)cc1 ,1 N#Cc1ccc([C](C2=CC=C(C3=CC=C([C](C4=N[CH]C=C4)c4ccc(C#N)cc4)[N]3)[N]2)C2=NC=C[CH]2)cc1. Metal clusters: 8 [Zn] ,8 [Ag]. The MOF has largest included sphere 7.21 A, density 0.87 g/cm3, surface area 4209.82 m2/g, accessible volume 0.71 cm3/g
POHLOP_clean
EuH4(C2O)6 crystallizes in the monoclinic P2_1/c space group. Eu(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms. The Eu(1)-O(2) bond length is 2.63 Å. The Eu(1)-O(3) bond length is 2.47 Å. The Eu(1)-O(4) bond length is 2.36 Å. The Eu(1)-O(5) bond length is 2.31 Å. The Eu(1)-O(6) bond length is 2.53 Å. There is one shorter (2.49 Å) and one longer (2.55 Å) Eu(1)-O(1) bond length. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(1)-C(4) bond length is 1.39 Å. The C(1)-H(3) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(1), and one O(2) atom. The C(2)-C(9) bond length is 1.51 Å. The C(2)-O(1) bond length is 1.28 Å. The C(2)-O(2) bond length is 1.24 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(12), one C(4), and one H(4) atom. The C(3)-C(12) bond length is 1.37 Å. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(4) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(11), and one C(3) atom. The C(4)-C(11) bond length is 1.51 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(9) atom. The C(5)-C(10) bond length is 1.39 Å. The C(5)-C(12) bond length is 1.52 Å. The C(5)-C(9) bond length is 1.39 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(4), and one O(5) atom. The C(6)-C(7) bond length is 1.52 Å. The C(6)-O(4) bond length is 1.26 Å. The C(6)-O(5) bond length is 1.25 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(12), one C(6), and one C(8) atom. The C(7)-C(12) bond length is 1.40 Å. The C(7)-C(8) bond length is 1.40 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(2) atom. The C(8)-H(2) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(2), and one C(5) atom. The C(9)-C(10) bond length is 1.39 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(5), one C(9), and one H(1) atom. The C(10)-H(1) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(6) atom. The C(11)-O(3) bond length is 1.27 Å. The C(11)-O(6) bond length is 1.25 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(7) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(10) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(8) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(1) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(3) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Eu(1) and one C(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Eu(1) and one C(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Eu(1) and one C(11) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Eu(1) and one C(6) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Eu(1) and one C(6) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Eu(1) and one C(11) atom. Linkers: 4 [O]C(=O)c1ccc([C]=O)c(-c2cc(C([O])=O)c(-c3cc(C([O])=O)ccc3C([O])=O)cc2C([O])=O)c1 ,3 [O]C(=O)c1ccc(C([O])=O)c(-c2cc(C([O])=O)c(-c3cc(C([O])=O)ccc3C([O])=O)cc2C([O])=O)c1. Metal clusters: 4 [Eu]. The MOF has largest included sphere 4.02 A, density 1.80 g/cm3, surface area 2838.80 m2/g, accessible volume 0.26 cm3/g
ICAQIO_clean
CoC10NH6O4(C5H3)2C3H2 is Indium-derived structured and crystallizes in the cubic Pm-3n space group. The structure is zero-dimensional and consists of eight 1,3,5-triisopropenyl benzene molecules; six 2,3-dimethyl-1,3-butadiene molecules; and six CoC10NH6O4 clusters. In each CoC10NH6O4 cluster, Co(1) is bonded in a square pyramidal geometry to one N(1) and four equivalent O(1) atoms. The Co(1)-N(1) bond length is 2.05 Å. All Co(1)-O(1) bond lengths are 2.03 Å. There are four inequivalent C sites. In the first C site, C(4) is bonded in a bent 120 degrees geometry to one C(5) and two equivalent O(1) atoms. The C(4)-C(5) bond length is 1.50 Å. Both C(4)-O(1) bond lengths are 1.25 Å. In the second C site, C(5) is bonded in a trigonal planar geometry to one C(4) and two equivalent C(1) atoms. Both C(5)-C(1) bond lengths are 1.38 Å. In the third C site, C(1) is bonded in a distorted single-bond geometry to one C(5) and one H(1) atom. The C(1)-H(1) bond length is 0.93 Å. In the fourth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(5) atom. The C(10)-N(1) bond length is 1.27 Å. The C(10)-H(5) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Co(1) and two equivalent C(10) atoms. There are two inequivalent H sites. In the first H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the second H site, H(1) is bonded in a single-bond geometry to one C(1) atom. O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one C(4) atom. Linkers: 6 c1cc(-c2ccncc2)ccn1 ,8 [O]C(=O)c1ccc(-c2cc(-c3ccc(C([O])=O)cc3)cc(-c3ccc(C([O])=O)cc3)c2)cc1. Metal clusters: 6 [C]1O[Co]234O[C]O[Co]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 20.39 A, density 0.40 g/cm3, surface area 4470.81 m2/g, accessible volume 2.01 cm3/g
UBULUA_clean
(ZnC16N5H10I2)2ZnC4H4(NI)2 is Indium-like structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen ZnC16N5H10I2 clusters and eight ZnC4H4(NI)2 clusters. In eight of the ZnC16N5H10I2 clusters, Zn(1) is bonded in a distorted tetrahedral geometry to one N(2), one N(8), one I(1), and one I(2) atom. The Zn(1)-N(2) bond length is 2.05 Å. The Zn(1)-N(8) bond length is 2.06 Å. The Zn(1)-I(1) bond length is 2.53 Å. The Zn(1)-I(2) bond length is 2.53 Å. There are sixteen inequivalent C sites. In the first C site, C(33) is bonded in a distorted single-bond geometry to one C(32) and one H(21) atom. The C(33)-C(32) bond length is 1.38 Å. The C(33)-H(21) bond length is 0.95 Å. In the second C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(6) atom. The C(10)-N(8) bond length is 1.32 Å. The C(10)-H(6) bond length is 0.95 Å. In the third C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(7) atom. The C(11)-N(8) bond length is 1.34 Å. The C(11)-H(7) bond length is 0.95 Å. In the fourth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(20), one N(5), and one N(6) atom. The C(19)-C(20) bond length is 1.49 Å. The C(19)-N(5) bond length is 1.36 Å. The C(19)-N(6) bond length is 1.32 Å. In the fifth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(24) atom. The C(20)-C(21) bond length is 1.33 Å. The C(20)-C(24) bond length is 1.41 Å. In the sixth C site, C(21) is bonded in a distorted single-bond geometry to one C(20) and one H(13) atom. The C(21)-H(13) bond length is 0.95 Å. In the seventh C site, C(24) is bonded in a distorted single-bond geometry to one C(20) and one H(16) atom. The C(24)-H(16) bond length is 0.95 Å. In the eighth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(26), one N(4), and one N(6) atom. The C(25)-C(26) bond length is 1.48 Å. The C(25)-N(4) bond length is 1.34 Å. The C(25)-N(6) bond length is 1.32 Å. In the ninth C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(30) atom. The C(26)-C(27) bond length is 1.38 Å. The C(26)-C(30) bond length is 1.38 Å. In the tenth C site, C(27) is bonded in a distorted trigonal planar geometry to one C(26), one C(28), and one H(17) atom. The C(27)-C(28) bond length is 1.39 Å. The C(27)-H(17) bond length is 0.95 Å. In the eleventh C site, C(28) is bonded in a distorted bent 120 degrees geometry to one C(27), one N(2), and one H(18) atom. The C(28)-N(2) bond length is 1.35 Å. The C(28)-H(18) bond length is 0.95 Å. In the twelfth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(19) atom. The C(29)-N(2) bond length is 1.35 Å. The C(29)-H(19) bond length is 0.95 Å. In the thirteenth C site, C(30) is bonded in a distorted single-bond geometry to one C(26) and one H(20) atom. The C(30)-H(20) bond length is 0.95 Å. In the fourteenth C site, C(31) is bonded in a distorted trigonal planar geometry to one C(32), one N(4), and one N(5) atom. The C(31)-C(32) bond length is 1.47 Å. The C(31)-N(4) bond length is 1.35 Å. The C(31)-N(5) bond length is 1.33 Å. In the fifteenth C site, C(32) is bonded in a trigonal planar geometry to one C(31), one C(33), and one C(36) atom. The C(32)-C(36) bond length is 1.39 Å. In the sixteenth C site, C(36) is bonded in a distorted single-bond geometry to one C(32) and one H(24) atom. The C(36)-H(24) bond length is 0.95 Å. There are five inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one Zn(1), one C(28), and one C(29) atom. In the second N site, N(4) is bonded in a bent 120 degrees geometry to one C(25) and one C(31) atom. In the third N site, N(6) is bonded in a bent 120 degrees geometry to one C(19) and one C(25) atom. In the fourth N site, N(8) is bonded in a trigonal planar geometry to one Zn(1), one C(10), and one C(11) atom. In the fifth N site, N(5) is bonded in a bent 120 degrees geometry to one C(19) and one C(31) atom. There are ten inequivalent H sites. In the first H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the second H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the third H site, H(13) is bonded in a single-bond geometry to one C(21) atom. In the fourth H site, H(16) is bonded in a single-bond geometry to one C(24) atom. In the fifth H site, H(17) is bonded in a single-bond geometry to one C(27) atom. In the sixth H site, H(18) is bonded in a single-bond geometry to one C(28) atom. In the seventh H site, H(19) is bonded in a single-bond geometry to one C(29) atom. In the eighth H site, H(20) is bonded in a single-bond geometry to one C(30) atom. In the ninth H site, H(21) is bonded in a single-bond geometry to one C(33) atom. In the tenth H site, H(24) is bonded in a single-bond geometry to one C(36) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a single-bond geometry to one Zn(1) atom. In the second I site, I(2) is bonded in a single-bond geometry to one Zn(1) atom. In eight of the ZnC16N5H10I2 clusters, Zn(2) is bonded in a tetrahedral geometry to one N(3), one N(7), one I(3), and one I(4) atom. The Zn(2)-N(3) bond length is 2.07 Å. The Zn(2)-N(7) bond length is 2.06 Å. The Zn(2)-I(3) bond length is 2.52 Å. The Zn(2)-I(4) bond length is 2.56 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(10), and one N(11) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-N(10) bond length is 1.32 Å. The C(1)-N(11) bond length is 1.38 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(6) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(6) bond length is 1.36 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.37 Å. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(7), and one H(2) atom. The C(4)-N(7) bond length is 1.37 Å. The C(4)-H(2) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(3) atom. The C(5)-N(7) bond length is 1.30 Å. The C(5)-H(3) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(6)-H(4) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(8), one N(10), and one N(12) atom. The C(7)-C(8) bond length is 1.48 Å. The C(7)-N(10) bond length is 1.34 Å. The C(7)-N(12) bond length is 1.36 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(12), one C(7), and one C(9) atom. The C(8)-C(12) bond length is 1.39 Å. The C(8)-C(9) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(5) atom. The C(9)-H(5) bond length is 0.95 Å. In the tenth C site, C(12) is bonded in a distorted single-bond geometry to one C(8) and one H(8) atom. The C(12)-H(8) bond length is 0.95 Å. In the eleventh C site, C(13) is bonded in a distorted trigonal planar geometry to one C(14), one N(11), and one N(12) atom. The C(13)-C(14) bond length is 1.48 Å. The C(13)-N(11) bond length is 1.34 Å. The C(13)-N(12) bond length is 1.31 Å. In the twelfth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(18) atom. The C(14)-C(15) bond length is 1.36 Å. The C(14)-C(18) bond length is 1.42 Å. In the thirteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(9) atom. The C(15)-H(9) bond length is 0.95 Å. In the fourteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(14) and one H(12) atom. The C(18)-H(12) bond length is 0.95 Å. In the fifteenth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(14) atom. The C(22)-N(3) bond length is 1.30 Å. The C(22)-H(14) bond length is 0.95 Å. In the sixteenth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(15) atom. The C(23)-N(3) bond length is 1.34 Å. The C(23)-H(15) bond length is 0.95 Å. There are five inequivalent N sites. In the first N site, N(3) is bonded in a trigonal planar geometry to one Zn(2), one C(22), and one C(23) atom. In the second N site, N(7) is bonded in a trigonal planar geometry to one Zn(2), one C(4), and one C(5) atom. In the third N site, N(10) is bonded in a bent 120 degrees geometry to one C(1) and one C(7) atom. In the fourth N site, N(11) is bonded in a bent 120 degrees geometry to one C(1) and one C(13) atom. In the fifth N site, N(12) is bonded in a bent 120 degrees geometry to one C(13) and one C(7) atom. There are ten inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. In the ninth H site, H(14) is bonded in a single-bond geometry to one C(22) atom. In the tenth H site, H(15) is bonded in a single-bond geometry to one C(23) atom. There are two inequivalent I sites. In the first I site, I(3) is bonded in a single-bond geometry to one Zn(2) atom. In the second I site, I(4) is bonded in a single-bond geometry to one Zn(2) atom. In each ZnC4H4(NI)2 cluster, Zn(3) is bonded in a tetrahedral geometry to one N(1), one N(9), one I(5), and one I(6) atom. The Zn(3)-N(1) bond length is 2.04 Å. The Zn(3)-N(9) bond length is 2.05 Å. The Zn(3)-I(5) bond length is 2.56 Å. The Zn(3)-I(6) bond length is 2.55 Å. There are four inequivalent C sites. In the first C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(10) atom. The C(16)-N(9) bond length is 1.37 Å. The C(16)-H(10) bond length is 0.95 Å. In the second C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(11) atom. The C(17)-N(9) bond length is 1.30 Å. The C(17)-H(11) bond length is 0.95 Å. In the third C site, C(34) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(22) atom. The C(34)-N(1) bond length is 1.35 Å. The C(34)-H(22) bond length is 0.95 Å. In the fourth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(23) atom. The C(35)-N(1) bond length is 1.32 Å. The C(35)-H(23) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(3), one C(34), and one C(35) atom. In the second N site, N(9) is bonded in a trigonal planar geometry to one Zn(3), one C(16), and one C(17) atom. There are four inequivalent H sites. In the first H site, H(10) is bonded in a single-bond geometry to one C(16) atom. In the second H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the third H site, H(22) is bonded in a single-bond geometry to one C(34) atom. In the fourth H site, H(23) is bonded in a single-bond geometry to one C(35) atom. There are two inequivalent I sites. In the first I site, I(5) is bonded in a single-bond geometry to one Zn(3) atom. In the second I site, I(6) is bonded in a single-bond geometry to one Zn(3) atom. Linkers: 16 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 24 I[Zn]I. The MOF has largest included sphere 8.26 A, density 1.22 g/cm3, surface area 3278.90 m2/g, accessible volume 0.52 cm3/g
CUTFII_clean
Zn3C46H38(N7O2)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one N(1), one N(2), one N(3), one N(4), and one O(1) atom to form ZnN4O square pyramids that share a cornercorner with one C(19)H3O tetrahedra and a cornercorner with one C(20)H3O tetrahedra. The Zn(1)-N(1) bond length is 2.13 Å. The Zn(1)-N(2) bond length is 2.14 Å. The Zn(1)-N(3) bond length is 2.11 Å. The Zn(1)-N(4) bond length is 2.12 Å. The Zn(1)-O(1) bond length is 2.10 Å. In the second Zn site, Zn(2) is bonded in a square co-planar geometry to two equivalent N(5) and two equivalent N(6) atoms. Both Zn(2)-N(5) bond lengths are 2.13 Å. Both Zn(2)-N(6) bond lengths are 2.10 Å. There are twenty-three inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(2) and one N(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-N(1) bond length is 1.16 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(4) bond length is 1.47 Å. In the third C site, C(3) is bonded in a distorted linear geometry to one C(2) and one N(3) atom. The C(3)-N(3) bond length is 1.16 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(2), one C(5), and one C(6) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(6) bond length is 1.40 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(1) atom. The C(5)-H(1) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(6)-H(2) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(9) and one H(3) atom. The C(7)-C(9) bond length is 1.40 Å. The C(7)-H(3) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(4) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-H(4) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(7), and one C(8) atom. The C(9)-C(10) bond length is 1.47 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(9) atom. The C(10)-C(11) bond length is 1.41 Å. The C(10)-C(12) bond length is 1.39 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one N(5) atom. The C(11)-N(5) bond length is 1.15 Å. In the twelfth C site, C(12) is bonded in a distorted linear geometry to one C(10) and one N(2) atom. The C(12)-N(2) bond length is 1.14 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(14), one C(15), and one C(18) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-C(15) bond length is 1.47 Å. The C(13)-C(18) bond length is 1.40 Å. In the fourteenth C site, C(14) is bonded in a distorted linear geometry to one C(13) and one N(6) atom. The C(14)-N(6) bond length is 1.15 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(13), one C(16), and one C(17) atom. The C(15)-C(16) bond length is 1.40 Å. The C(15)-C(17) bond length is 1.41 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(15) and one H(5,6) atom. The C(16)-H(5,6) bond length is 0.95 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(15) and one H(5,6) atom. The C(17)-H(5,6) bond length is 0.95 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(13) and one N(4) atom. The C(18)-N(4) bond length is 1.15 Å. In the nineteenth C site, C(19) is bonded to one H(7), one H(8), one H(9), and one O(1) atom to form CH3O tetrahedra that share a cornercorner with one Zn(1)N4O square pyramid and a cornercorner with one C(20)H3O tetrahedra. The C(19)-H(7) bond length is 0.98 Å. The C(19)-H(8) bond length is 0.98 Å. The C(19)-H(9) bond length is 0.98 Å. The C(19)-O(1) bond length is 1.37 Å. In the twentieth C site, C(20) is bonded to one H(10), one H(11), one H(12), and one O(1) atom to form CH3O tetrahedra that share a cornercorner with one Zn(1)N4O square pyramid and a cornercorner with one C(19)H3O tetrahedra. The C(20)-H(10) bond length is 0.98 Å. The C(20)-H(11) bond length is 0.98 Å. The C(20)-H(12) bond length is 0.98 Å. The C(20)-O(1) bond length is 1.30 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one N(7), one H(13), and one O(2) atom. The C(21)-N(7) bond length is 1.32 Å. The C(21)-H(13) bond length is 0.95 Å. The C(21)-O(2) bond length is 1.27 Å. In the twenty-second C site, C(22) is bonded in a 6-coordinate geometry to one C(23), one N(7), one H(15), one H(16), one H(18), and one H(19) atom. The C(22)-C(23) bond length is 0.78 Å. The C(22)-N(7) bond length is 1.46 Å. The C(22)-H(15) bond length is 0.98 Å. The C(22)-H(16) bond length is 0.98 Å. The C(22)-H(18) bond length is 0.77 Å. The C(22)-H(19) bond length is 0.94 Å. In the twenty-third C site, C(23) is bonded in a 4-coordinate geometry to one C(22), one N(7), one H(14), one H(15), one H(17), and one H(19) atom. The C(23)-N(7) bond length is 1.47 Å. The C(23)-H(14) bond length is 0.86 Å. The C(23)-H(15) bond length is 0.82 Å. The C(23)-H(17) bond length is 0.98 Å. The C(23)-H(19) bond length is 0.98 Å. There are seven inequivalent N sites. In the first N site, N(1) is bonded in a distorted linear geometry to one Zn(1) and one C(1) atom. In the second N site, N(2) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(12) atom. In the third N site, N(3) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(3) atom. In the fourth N site, N(4) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(18) atom. In the fifth N site, N(5) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(11) atom. In the sixth N site, N(6) is bonded in a linear geometry to one Zn(2) and one C(14) atom. In the seventh N site, N(7) is bonded in a 4-coordinate geometry to one C(21), one C(22), one C(23), and one H(15) atom. The N(7)-H(15) bond length is 1.57 Å. There are eighteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5,6) is bonded in a single-bond geometry to one C(16) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(19) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(19) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(19) atom. In the ninth H site, H(10) is bonded in an L-shaped geometry to one C(20) and one O(2) atom. The H(10)-O(2) bond length is 1.15 Å. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(20) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(20) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one C(21) atom. In the thirteenth H site, H(14) is bonded in a distorted L-shaped geometry to one C(23) and one H(18) atom. The H(14)-H(18) bond length is 0.45 Å. In the fourteenth H site, H(15) is bonded in a 1-coordinate geometry to one C(22), one C(23), one N(7), and one H(19) atom. The H(15)-H(19) bond length is 0.47 Å. In the fifteenth H site, H(16) is bonded in a single-bond geometry to one C(22) atom. In the sixteenth H site, H(17) is bonded in a single-bond geometry to one C(23) atom. In the seventeenth H site, H(18) is bonded in a distorted single-bond geometry to one C(22) and one H(14) atom. In the eighteenth H site, H(19) is bonded in a 3-coordinate geometry to one C(22), one C(23), and one H(15) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Zn(1), one C(19), and one C(20) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one C(21) and one H(10) atom. Linkers: 2 COC.COC.[CH2]C.[CH2]C.[H].[H].[N]C=O.[N]C=O. Metal clusters: 6 [Zn]. The MOF has largest included sphere 4.31 A, density 1.16 g/cm3, surface area 4838.21 m2/g, accessible volume 0.45 cm3/g
EMIGOX_clean
In10C7H3(NS4)4(In5C4H2(NS4)2)2(CH)13 crystallizes in the orthorhombic P2_12_12_1 space group. The structure consists of fifty-two 02329_fluka molecules, one In10C7H3(NS4)4 framework, and one In5C4H2(NS4)2 framework. In the In10C7H3(NS4)4 framework, there are ten inequivalent In sites. In the first In site, In(1) is bonded to one N(1), one S(1), one S(2), and one S(3) atom to form corner-sharing InS3N tetrahedra. The In(1)-N(1) bond length is 2.17 Å. The In(1)-S(1) bond length is 2.43 Å. The In(1)-S(2) bond length is 2.43 Å. The In(1)-S(3) bond length is 2.41 Å. In the second In site, In(2) is bonded to one S(1), one S(4), one S(5), and one S(6) atom to form InS4 tetrahedra that share a cornercorner with one In(1)S3N tetrahedra, a cornercorner with one In(5)S3N tetrahedra, a cornercorner with one In(3)S4 tetrahedra, a cornercorner with one In(4)S4 tetrahedra, a cornercorner with one In(6)S4 tetrahedra, and a cornercorner with one In(7)S4 tetrahedra. The In(2)-S(1) bond length is 2.40 Å. The In(2)-S(4) bond length is 2.41 Å. The In(2)-S(5) bond length is 2.51 Å. The In(2)-S(6) bond length is 2.51 Å. In the third In site, In(3) is bonded to one S(2), one S(5), one S(7), and one S(8) atom to form InS4 tetrahedra that share a cornercorner with one In(1)S3N tetrahedra, a cornercorner with one In(8)S3N tetrahedra, a cornercorner with one In(2)S4 tetrahedra, a cornercorner with one In(4)S4 tetrahedra, a cornercorner with one In(6)S4 tetrahedra, and a cornercorner with one In(9)S4 tetrahedra. The In(3)-S(2) bond length is 2.41 Å. The In(3)-S(5) bond length is 2.52 Å. The In(3)-S(7) bond length is 2.41 Å. The In(3)-S(8) bond length is 2.49 Å. In the fourth In site, In(4) is bonded to one S(3), one S(6), one S(8), and one S(9) atom to form InS4 tetrahedra that share a cornercorner with one In(1)S3N tetrahedra, a cornercorner with one In(10)S3N tetrahedra, a cornercorner with one In(2)S4 tetrahedra, a cornercorner with one In(3)S4 tetrahedra, a cornercorner with one In(7)S4 tetrahedra, and a cornercorner with one In(9)S4 tetrahedra. The In(4)-S(3) bond length is 2.41 Å. The In(4)-S(6) bond length is 2.52 Å. The In(4)-S(8) bond length is 2.52 Å. The In(4)-S(9) bond length is 2.41 Å. In the fifth In site, In(5) is bonded to one N(3), one S(10), one S(11), and one S(4) atom to form corner-sharing InS3N tetrahedra. The In(5)-N(3) bond length is 2.18 Å. The In(5)-S(10) bond length is 2.42 Å. The In(5)-S(11) bond length is 2.44 Å. The In(5)-S(4) bond length is 2.42 Å. In the sixth In site, In(6) is bonded to one S(10), one S(12), one S(13), and one S(5) atom to form InS4 tetrahedra that share a cornercorner with one In(5)S3N tetrahedra, a cornercorner with one In(8)S3N tetrahedra, a cornercorner with one In(2)S4 tetrahedra, a cornercorner with one In(3)S4 tetrahedra, a cornercorner with one In(7)S4 tetrahedra, and a cornercorner with one In(9)S4 tetrahedra. The In(6)-S(10) bond length is 2.40 Å. The In(6)-S(12) bond length is 2.41 Å. The In(6)-S(13) bond length is 2.50 Å. The In(6)-S(5) bond length is 2.49 Å. In the seventh In site, In(7) is bonded to one S(11), one S(13), one S(14), and one S(6) atom to form InS4 tetrahedra that share a cornercorner with one In(10)S3N tetrahedra, a cornercorner with one In(5)S3N tetrahedra, a cornercorner with one In(2)S4 tetrahedra, a cornercorner with one In(4)S4 tetrahedra, a cornercorner with one In(6)S4 tetrahedra, and a cornercorner with one In(9)S4 tetrahedra. The In(7)-S(11) bond length is 2.40 Å. The In(7)-S(13) bond length is 2.52 Å. The In(7)-S(14) bond length is 2.40 Å. The In(7)-S(6) bond length is 2.51 Å. In the eighth In site, In(8) is bonded to one N(2), one S(12), one S(15), and one S(7) atom to form distorted corner-sharing InS3N tetrahedra. The In(8)-N(2) bond length is 2.18 Å. The In(8)-S(12) bond length is 2.44 Å. The In(8)-S(15) bond length is 2.40 Å. The In(8)-S(7) bond length is 2.45 Å. In the ninth In site, In(9) is bonded to one S(13), one S(15), one S(16), and one S(8) atom to form InS4 tetrahedra that share a cornercorner with one In(10)S3N tetrahedra, a cornercorner with one In(8)S3N tetrahedra, a cornercorner with one In(3)S4 tetrahedra, a cornercorner with one In(4)S4 tetrahedra, a cornercorner with one In(6)S4 tetrahedra, and a cornercorner with one In(7)S4 tetrahedra. The In(9)-S(13) bond length is 2.49 Å. The In(9)-S(15) bond length is 2.41 Å. The In(9)-S(16) bond length is 2.41 Å. The In(9)-S(8) bond length is 2.51 Å. In the tenth In site, In(10) is bonded to one N(4), one S(14), one S(16), and one S(9) atom to form corner-sharing InS3N tetrahedra. The In(10)-N(4) bond length is 2.19 Å. The In(10)-S(14) bond length is 2.42 Å. The In(10)-S(16) bond length is 2.42 Å. The In(10)-S(9) bond length is 2.42 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(1) atom. The C(1)-N(1) bond length is 1.37 Å. The C(1)-N(2) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one N(1) atom. The C(2)-N(1) bond length is 1.43 Å. In the third C site, C(7) is bonded in a distorted single-bond geometry to one N(2) atom. The C(7)-N(2) bond length is 1.38 Å. In the fourth C site, C(8) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(6) atom. The C(8)-N(3) bond length is 1.38 Å. The C(8)-N(4) bond length is 1.32 Å. The C(8)-H(6) bond length is 0.95 Å. In the fifth C site, C(9) is bonded in a distorted single-bond geometry to one C(14) and one N(4) atom. The C(9)-C(14) bond length is 1.38 Å. The C(9)-N(4) bond length is 1.37 Å. In the sixth C site, C(13) is bonded in a distorted single-bond geometry to one C(14) and one H(10) atom. The C(13)-C(14) bond length is 1.34 Å. The C(13)-H(10) bond length is 0.95 Å. In the seventh C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(9), and one N(3) atom. The C(14)-N(3) bond length is 1.42 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one In(1), one C(1), and one C(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one In(8), one C(1), and one C(7) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one In(5), one C(14), and one C(8) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one In(10), one C(8), and one C(9) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the third H site, H(10) is bonded in a single-bond geometry to one C(13) atom. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one In(1) and one In(2) atom. In the second S site, S(2) is bonded in a water-like geometry to one In(1) and one In(3) atom. In the third S site, S(3) is bonded in a water-like geometry to one In(1) and one In(4) atom. In the fourth S site, S(4) is bonded in a water-like geometry to one In(2) and one In(5) atom. In the fifth S site, S(5) is bonded in a trigonal non-coplanar geometry to one In(2), one In(3), and one In(6) atom. In the sixth S site, S(6) is bonded in a trigonal non-coplanar geometry to one In(2), one In(4), and one In(7) atom. In the seventh S site, S(7) is bonded in a water-like geometry to one In(3) and one In(8) atom. In the eighth S site, S(8) is bonded in a trigonal non-coplanar geometry to one In(3), one In(4), and one In(9) atom. In the ninth S site, S(9) is bonded in a water-like geometry to one In(10) and one In(4) atom. In the tenth S site, S(10) is bonded in a water-like geometry to one In(5) and one In(6) atom. In the eleventh S site, S(11) is bonded in a water-like geometry to one In(5) and one In(7) atom. In the twelfth S site, S(12) is bonded in a water-like geometry to one In(6) and one In(8) atom. In the thirteenth S site, S(13) is bonded in a trigonal non-coplanar geometry to one In(6), one In(7), and one In(9) atom. In the fourteenth S site, S(14) is bonded in a water-like geometry to one In(10) and one In(7) atom. In the fifteenth S site, S(15) is bonded in a water-like geometry to one In(8) and one In(9) atom. In the sixteenth S site, S(16) is bonded in a water-like geometry to one In(10) and one In(9) atom. In the In5C4H2(NS4)2 framework, there are ten inequivalent In sites. In the first In site, In(11) is bonded to one N(5), one S(17), one S(18), and one S(19) atom to form corner-sharing InS3N tetrahedra. The In(11)-N(5) bond length is 2.20 Å. The In(11)-S(17) bond length is 2.41 Å. The In(11)-S(18) bond length is 2.43 Å. The In(11)-S(19) bond length is 2.43 Å. In the second In site, In(12) is bonded to one S(17), one S(20), one S(21), and one S(22) atom to form InS4 tetrahedra that share a cornercorner with one In(11)S3N tetrahedra, a cornercorner with one In(15)S3N tetrahedra, a cornercorner with one In(13)S4 tetrahedra, a cornercorner with one In(14)S4 tetrahedra, a cornercorner with one In(16)S4 tetrahedra, and a cornercorner with one In(17)S4 tetrahedra. The In(12)-S(17) bond length is 2.43 Å. The In(12)-S(20) bond length is 2.40 Å. The In(12)-S(21) bond length is 2.51 Å. The In(12)-S(22) bond length is 2.50 Å. In the third In site, In(13) is bonded to one S(18), one S(21), one S(23), and one S(24) atom to form InS4 tetrahedra that share a cornercorner with one In(11)S3N tetrahedra, a cornercorner with one In(18)S3N tetrahedra, a cornercorner with one In(12)S4 tetrahedra, a cornercorner with one In(14)S4 tetrahedra, a cornercorner with one In(16)S4 tetrahedra, and a cornercorner with one In(19)S4 tetrahedra. The In(13)-S(18) bond length is 2.42 Å. The In(13)-S(21) bond length is 2.51 Å. The In(13)-S(23) bond length is 2.41 Å. The In(13)-S(24) bond length is 2.51 Å. In the fourth In site, In(14) is bonded to one S(19), one S(22), one S(24), and one S(25) atom to form InS4 tetrahedra that share a cornercorner with one In(11)S3N tetrahedra, a cornercorner with one In(20)S3N tetrahedra, a cornercorner with one In(12)S4 tetrahedra, a cornercorner with one In(13)S4 tetrahedra, a cornercorner with one In(17)S4 tetrahedra, and a cornercorner with one In(19)S4 tetrahedra. The In(14)-S(19) bond length is 2.42 Å. The In(14)-S(22) bond length is 2.50 Å. The In(14)-S(24) bond length is 2.49 Å. The In(14)-S(25) bond length is 2.42 Å. In the fifth In site, In(15) is bonded to one N(7), one S(20), one S(26), and one S(27) atom to form corner-sharing InS3N tetrahedra. The In(15)-N(7) bond length is 2.18 Å. The In(15)-S(20) bond length is 2.42 Å. The In(15)-S(26) bond length is 2.43 Å. The In(15)-S(27) bond length is 2.40 Å. In the sixth In site, In(16) is bonded to one S(21), one S(26), one S(28), and one S(29) atom to form InS4 tetrahedra that share a cornercorner with one In(15)S3N tetrahedra, a cornercorner with one In(18)S3N tetrahedra, a cornercorner with one In(12)S4 tetrahedra, a cornercorner with one In(13)S4 tetrahedra, a cornercorner with one In(17)S4 tetrahedra, and a cornercorner with one In(19)S4 tetrahedra. The In(16)-S(21) bond length is 2.51 Å. The In(16)-S(26) bond length is 2.41 Å. The In(16)-S(28) bond length is 2.40 Å. The In(16)-S(29) bond length is 2.49 Å. In the seventh In site, In(17) is bonded to one S(22), one S(27), one S(29), and one S(30) atom to form InS4 tetrahedra that share a cornercorner with one In(15)S3N tetrahedra, a cornercorner with one In(20)S3N tetrahedra, a cornercorner with one In(12)S4 tetrahedra, a cornercorner with one In(14)S4 tetrahedra, a cornercorner with one In(16)S4 tetrahedra, and a cornercorner with one In(19)S4 tetrahedra. The In(17)-S(22) bond length is 2.52 Å. The In(17)-S(27) bond length is 2.41 Å. The In(17)-S(29) bond length is 2.51 Å. The In(17)-S(30) bond length is 2.40 Å. In the eighth In site, In(18) is bonded to one N(8), one S(23), one S(28), and one S(31) atom to form corner-sharing InS3N tetrahedra. The In(18)-N(8) bond length is 2.21 Å. The In(18)-S(23) bond length is 2.41 Å. The In(18)-S(28) bond length is 2.42 Å. The In(18)-S(31) bond length is 2.42 Å. In the ninth In site, In(19) is bonded to one S(24), one S(29), one S(31), and one S(32) atom to form InS4 tetrahedra that share a cornercorner with one In(18)S3N tetrahedra, a cornercorner with one In(20)S3N tetrahedra, a cornercorner with one In(13)S4 tetrahedra, a cornercorner with one In(14)S4 tetrahedra, a cornercorner with one In(16)S4 tetrahedra, and a cornercorner with one In(17)S4 tetrahedra. The In(19)-S(24) bond length is 2.51 Å. The In(19)-S(29) bond length is 2.51 Å. The In(19)-S(31) bond length is 2.40 Å. The In(19)-S(32) bond length is 2.40 Å. In the tenth In site, In(20) is bonded to one N(6), one S(25), one S(30), and one S(32) atom to form corner-sharing InS3N tetrahedra. The In(20)-N(6) bond length is 2.21 Å. The In(20)-S(25) bond length is 2.44 Å. The In(20)-S(30) bond length is 2.41 Å. The In(20)-S(32) bond length is 2.41 Å. There are eight inequivalent C sites. In the first C site, C(15) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(11) atom. The C(15)-N(5) bond length is 1.32 Å. The C(15)-N(6) bond length is 1.29 Å. The C(15)-H(11) bond length is 0.95 Å. In the second C site, C(16) is bonded in a distorted single-bond geometry to one N(5) atom. The C(16)-N(5) bond length is 1.37 Å. In the third C site, C(19) is bonded in a distorted single-bond geometry to one C(20) and one H(14) atom. The C(19)-C(20) bond length is 1.37 Å. The C(19)-H(14) bond length is 0.95 Å. In the fourth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(19), one C(21), and one H(15) atom. The C(20)-C(21) bond length is 1.31 Å. The C(20)-H(15) bond length is 0.95 Å. In the fifth C site, C(21) is bonded in a distorted single-bond geometry to one C(20) and one N(6) atom. The C(21)-N(6) bond length is 1.41 Å. In the sixth C site, C(22) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(16) atom. The C(22)-N(7) bond length is 1.34 Å. The C(22)-N(8) bond length is 1.32 Å. The C(22)-H(16) bond length is 0.95 Å. In the seventh C site, C(23) is bonded in a distorted single-bond geometry to one N(7) atom. The C(23)-N(7) bond length is 1.39 Å. In the eighth C site, C(28) is bonded in a distorted single-bond geometry to one N(8) atom. The C(28)-N(8) bond length is 1.37 Å. There are four inequivalent N sites. In the first N site, N(5) is bonded in a distorted trigonal planar geometry to one In(11), one C(15), and one C(16) atom. In the second N site, N(6) is bonded in a trigonal planar geometry to one In(20), one C(15), and one C(21) atom. In the third N site, N(7) is bonded in a trigonal planar geometry to one In(15), one C(22), and one C(23) atom. In the fourth N site, N(8) is bonded in a trigonal planar geometry to one In(18), one C(22), and one C(28) atom. There are four inequivalent H sites. In the first H site, H(11) is bonded in a single-bond geometry to one C(15) atom. In the second H site, H(14) is bonded in a single-bond geometry to one C(19) atom. In the third H site, H(15) is bonded in a single-bond geometry to one C(20) atom. In the fourth H site, H(16) is bonded in a single-bond geometry to one C(22) atom. There are sixteen inequivalent S sites. In the first S site, S(17) is bonded in a water-like geometry to one In(11) and one In(12) atom. In the second S site, S(18) is bonded in a water-like geometry to one In(11) and one In(13) atom. In the third S site, S(19) is bonded in a water-like geometry to one In(11) and one In(14) atom. In the fourth S site, S(20) is bonded in a water-like geometry to one In(12) and one In(15) atom. In the fifth S site, S(21) is bonded in a trigonal non-coplanar geometry to one In(12), one In(13), and one In(16) atom. In the sixth S site, S(22) is bonded in a trigonal non-coplanar geometry to one In(12), one In(14), and one In(17) atom. In the seventh S site, S(23) is bonded in a water-like geometry to one In(13) and one In(18) atom. In the eighth S site, S(24) is bonded in a trigonal non-coplanar geometry to one In(13), one In(14), and one In(19) atom. In the ninth S site, S(25) is bonded in a water-like geometry to one In(14) and one In(20) atom. In the tenth S site, S(26) is bonded in a water-like geometry to one In(15) and one In(16) atom. In the eleventh S site, S(27) is bonded in a water-like geometry to one In(15) and one In(17) atom. In the twelfth S site, S(28) is bonded in a water-like geometry to one In(16) and one In(18) atom. In the thirteenth S site, S(29) is bonded in a trigonal non-coplanar geometry to one In(16), one In(17), and one In(19) atom. In the fourteenth S site, S(30) is bonded in a water-like geometry to one In(17) and one In(20) atom. In the fifteenth S site, S(31) is bonded in a water-like geometry to one In(18) and one In(19) atom. In the sixteenth S site, S(32) is bonded in a water-like geometry to one In(19) and one In(20) atom. Linkers: 16 C1=Nc2ccccc2[N]1. Metal clusters: 8 [S][In]1S[In]2S[In]([S])S[In]3S[In]4S[In](S1)S[In]1S[In](S[In]([S])S2)S[In](S3)[S]41. The MOF has largest included sphere 6.95 A, density 1.53 g/cm3, surface area 2409.52 m2/g, accessible volume 0.46 cm3/g
WABWAY_clean
NaCu2(CO3)4 crystallizes in the cubic Im-3m space group. Na(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Na(1)-O(1) bond lengths are 2.14 Å. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(2) atoms. All Cu(1)-O(2) bond lengths are 2.04 Å. C(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. The C(1)-O(1) bond length is 1.25 Å. Both C(1)-O(2) bond lengths are 1.29 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Na(1) and one C(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Cu(1) and one C(1) atom. Linkers: 24 [O]C([O])=O. Metal clusters: 6 [Na] ,12 [Cu]. RCSR code: nju. The MOF has largest included sphere 9.48 A, density 1.30 g/cm3, surface area 3168.99 m2/g, accessible volume 0.43 cm3/g
COQJAV_clean
Mn3C58H48(N2O3)4C17N4H18 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four C17N4H18 clusters and four Mn3C58H48(N2O3)4 clusters. In each C17N4H18 cluster, there are nine inequivalent C sites. In the first C site, C(10) is bonded in a distorted single-bond geometry to one C(16), one C(32), and one N(2) atom. The C(10)-C(16) bond length is 1.38 Å. The C(10)-C(32) bond length is 1.49 Å. The C(10)-N(2) bond length is 1.36 Å. In the second C site, C(16) is bonded in a trigonal planar geometry to one C(10), one C(22), and one C(25) atom. The C(16)-C(22) bond length is 1.48 Å. The C(16)-C(25) bond length is 1.41 Å. In the third C site, C(38) is bonded in a tetrahedral geometry to two equivalent N(2) and two equivalent H(7) atoms. Both C(38)-N(2) bond lengths are 1.44 Å. Both C(38)-H(7) bond lengths are 0.99 Å. In the fourth C site, C(22) is bonded in a trigonal planar geometry to one C(16), one C(31), and one C(34) atom. The C(22)-C(31) bond length is 1.38 Å. The C(22)-C(34) bond length is 1.37 Å. In the fifth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(16), one C(35), and one N(6) atom. The C(25)-C(35) bond length is 1.51 Å. The C(25)-N(6) bond length is 1.34 Å. In the sixth C site, C(31) is bonded in a distorted single-bond geometry to one C(22) and one H(19) atom. The C(31)-H(19) bond length is 0.95 Å. In the seventh C site, C(32) is bonded in a trigonal non-coplanar geometry to one C(10); one H(22); and two equivalent H(20,21) atoms. The C(32)-H(22) bond length is 0.98 Å. Both C(32)-H(20,21) bond lengths are 0.98 Å. In the eighth C site, C(34) is bonded in a distorted single-bond geometry to one C(22) and one H(24) atom. The C(34)-H(24) bond length is 0.95 Å. In the ninth C site, C(35) is bonded in a trigonal non-coplanar geometry to one C(25), one H(25), one H(26), and one H(27) atom. The C(35)-H(25) bond length is 0.98 Å. The C(35)-H(26) bond length is 0.98 Å. The C(35)-H(27) bond length is 0.98 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded in a distorted trigonal planar geometry to one C(10), one C(38), and one N(6) atom. The N(2)-N(6) bond length is 1.36 Å. In the second N site, N(6) is bonded in a water-like geometry to one C(25) and one N(2) atom. There are eight inequivalent H sites. In the first H site, H(7) is bonded in a single-bond geometry to one C(38) atom. In the second H site, H(19) is bonded in a single-bond geometry to one C(31) atom. In the third H site, H(20,21) is bonded in a single-bond geometry to one C(32) atom. In the fourth H site, H(22) is bonded in a single-bond geometry to one C(32) atom. In the fifth H site, H(25) is bonded in a single-bond geometry to one C(35) atom. In the sixth H site, H(26) is bonded in a single-bond geometry to one C(35) atom. In the seventh H site, H(27) is bonded in a single-bond geometry to one C(35) atom. In the eighth H site, H(24) is bonded in a single-bond geometry to one C(34) atom. In each Mn3C58H48(N2O3)4 cluster, there are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one N(4), one N(5), one O(1), one O(2), one O(3), and one O(5) atom. The Mn(1)-N(4) bond length is 2.26 Å. The Mn(1)-N(5) bond length is 2.26 Å. The Mn(1)-O(1) bond length is 2.21 Å. The Mn(1)-O(2) bond length is 2.52 Å. The Mn(1)-O(3) bond length is 2.08 Å. The Mn(1)-O(5) bond length is 2.07 Å. In the second Mn site, Mn(2) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. Both Mn(2)-O(1) bond lengths are 2.23 Å. Both Mn(2)-O(4) bond lengths are 2.10 Å. Both Mn(2)-O(6) bond lengths are 2.15 Å. There are twenty-nine inequivalent C sites. In the first C site, C(5) is bonded in a bent 120 degrees geometry to one C(28), one O(1), and one O(2) atom. The C(5)-C(28) bond length is 1.48 Å. The C(5)-O(1) bond length is 1.28 Å. The C(5)-O(2) bond length is 1.25 Å. In the second C site, C(7) is bonded in a trigonal planar geometry to one C(13), one C(19), and one C(6) atom. The C(7)-C(13) bond length is 1.37 Å. The C(7)-C(19) bond length is 1.40 Å. The C(7)-C(6) bond length is 1.48 Å. In the third C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(3), and one O(4) atom. The C(11)-C(23) bond length is 1.48 Å. The C(11)-O(3) bond length is 1.27 Å. The C(11)-O(4) bond length is 1.25 Å. In the fourth C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one C(9), and one N(4) atom. The C(1)-C(2) bond length is 1.48 Å. The C(1)-C(9) bond length is 1.43 Å. The C(1)-N(4) bond length is 1.34 Å. In the fifth C site, C(2) is bonded in a trigonal non-coplanar geometry to one C(1), one H(1), one H(2), and one H(3) atom. The C(2)-H(1) bond length is 0.98 Å. The C(2)-H(2) bond length is 0.98 Å. The C(2)-H(3) bond length is 0.98 Å. In the sixth C site, C(3) is bonded in a trigonal non-coplanar geometry to one C(19) and three equivalent H(4,5,6) atoms. The C(3)-C(19) bond length is 1.51 Å. All C(3)-H(4,5,6) bond lengths are 0.98 Å. In the seventh C site, C(13) is bonded in a 3-coordinate geometry to one C(37), one C(7), and one N(1) atom. The C(13)-C(37) bond length is 1.50 Å. The C(13)-N(1) bond length is 1.34 Å. In the eighth C site, C(6) is bonded in a trigonal planar geometry to one C(18), one C(26), and one C(7) atom. The C(6)-C(18) bond length is 1.39 Å. The C(6)-C(26) bond length is 1.40 Å. In the ninth C site, C(15) is bonded in a tetrahedral geometry to one N(1); one N(3); and two equivalent H(11,12) atoms. The C(15)-N(1) bond length is 1.46 Å. The C(15)-N(3) bond length is 1.45 Å. Both C(15)-H(11,12) bond lengths are 0.99 Å. In the tenth C site, C(8) is bonded in a single-bond geometry to one C(23) and one H(8) atom. The C(8)-C(23) bond length is 1.40 Å. The C(8)-H(8) bond length is 0.95 Å. In the eleventh C site, C(18) is bonded in a distorted single-bond geometry to one C(6) and one H(13) atom. The C(18)-H(13) bond length is 0.95 Å. In the twelfth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(3), one C(7), and one N(5) atom. The C(19)-N(5) bond length is 1.34 Å. In the thirteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(24) and one H(15) atom. The C(21)-C(24) bond length is 1.36 Å. The C(21)-H(15) bond length is 0.95 Å. In the fourteenth C site, C(12) is bonded in a single-bond geometry to one C(23) and one H(9) atom. The C(12)-C(23) bond length is 1.39 Å. The C(12)-H(9) bond length is 0.95 Å. In the fifteenth C site, C(23) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(8) atom. In the sixteenth C site, C(24) is bonded in a trigonal planar geometry to one C(21), one C(30), and one C(4) atom. The C(24)-C(30) bond length is 1.38 Å. The C(24)-C(4) bond length is 1.51 Å. In the seventeenth C site, C(26) is bonded in a distorted single-bond geometry to one C(6) and one H(16) atom. The C(26)-H(16) bond length is 0.95 Å. In the eighteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(17) and one H(14) atom. The C(20)-C(17) bond length is 1.40 Å. The C(20)-H(14) bond length is 0.95 Å. In the nineteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(28) and one H(10) atom. The C(14)-C(28) bond length is 1.39 Å. The C(14)-H(10) bond length is 0.95 Å. In the twentieth C site, C(29) is bonded in a distorted trigonal planar geometry to one C(36), one C(9), and one N(3) atom. The C(29)-C(36) bond length is 1.50 Å. The C(29)-C(9) bond length is 1.38 Å. The C(29)-N(3) bond length is 1.37 Å. In the twenty-first C site, C(30) is bonded in a distorted single-bond geometry to one C(24) and one H(18) atom. The C(30)-H(18) bond length is 0.95 Å. In the twenty-second C site, C(27) is bonded in a distorted single-bond geometry to one C(28) and one H(17) atom. The C(27)-C(28) bond length is 1.42 Å. The C(27)-H(17) bond length is 0.95 Å. In the twenty-third C site, C(28) is bonded in a trigonal planar geometry to one C(14), one C(27), and one C(5) atom. In the twenty-fourth C site, C(33) is bonded in a distorted single-bond geometry to one C(17) and one H(23) atom. The C(33)-C(17) bond length is 1.38 Å. The C(33)-H(23) bond length is 0.95 Å. In the twenty-fifth C site, C(36) is bonded in a trigonal non-coplanar geometry to one C(29) and three equivalent H(28,29,30) atoms. All C(36)-H(28,29,30) bond lengths are 0.98 Å. In the twenty-sixth C site, C(37) is bonded in a trigonal non-coplanar geometry to one C(13) and three equivalent H(31,32,33) atoms. All C(37)-H(31,32,33) bond lengths are 0.98 Å. In the twenty-seventh C site, C(17) is bonded in a trigonal planar geometry to one C(20), one C(33), and one C(9) atom. The C(17)-C(9) bond length is 1.47 Å. In the twenty-eighth C site, C(9) is bonded in a trigonal planar geometry to one C(1), one C(17), and one C(29) atom. In the twenty-ninth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(24), one O(5), and one O(6) atom. The C(4)-O(5) bond length is 1.26 Å. The C(4)-O(6) bond length is 1.26 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one C(13), one C(15), and one N(5) atom. The N(1)-N(5) bond length is 1.38 Å. In the second N site, N(3) is bonded in a 2-coordinate geometry to one C(15), one C(29), and one N(4) atom. The N(3)-N(4) bond length is 1.37 Å. In the third N site, N(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one C(1), and one N(3) atom. In the fourth N site, N(5) is bonded in a distorted trigonal planar geometry to one Mn(1), one C(19), and one N(1) atom. There are seventeen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(4,5,6) is bonded in a single-bond geometry to one C(3) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the eighth H site, H(11,12) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(18) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(20) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(21) atom. In the twelfth H site, H(16) is bonded in a single-bond geometry to one C(26) atom. In the thirteenth H site, H(17) is bonded in a single-bond geometry to one C(27) atom. In the fourteenth H site, H(18) is bonded in a single-bond geometry to one C(30) atom. In the fifteenth H site, H(23) is bonded in a single-bond geometry to one C(33) atom. In the sixteenth H site, H(28,29,30) is bonded in a single-bond geometry to one C(36) atom. In the seventeenth H site, H(31,32,33) is bonded in a single-bond geometry to one C(37) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one C(5) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Mn(1) and one C(5) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(11) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mn(2) and one C(11) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(4) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one C(4) atom. Linkers: 12 Cc1nn(Cn2nc(C)c(-c3ccc(C([O])=O)cc3)c2C)c(C)c1-c1ccc(C([O])=O)cc1. Metal clusters: 4 O=[C]O[Mn]1O[C]O[Mn]2(O[C]O1)O[C]O[Mn](O[C]=O)O[C]O2. RCSR code: sql. The MOF has largest included sphere 5.18 A, density 1.14 g/cm3, surface area 4748.80 m2/g, accessible volume 0.29 cm3/g
QOBGEV_clean
ZnH2(C5O4)2 crystallizes in the tetragonal I4_1/amd space group. Zn(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Zn(1)-O(1) bond lengths are 1.97 Å. Both Zn(1)-O(3) bond lengths are 1.94 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(5) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(5) bond length is 1.38 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.51 Å. The C(3)-C(6) bond length is 1.38 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(4)-O(3) bond length is 1.27 Å. The C(4)-O(4) bond length is 1.21 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(1) atom. The C(5)-H(1) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to two equivalent C(3) and one H(2) atom. The C(6)-H(2) bond length is 0.93 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(4) atom. Linkers: 16 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O. Metal clusters: 16 O=[C]O[Zn](O[C]=O)(O[C]=O)O[C]=O. RCSR code: pts. The MOF has largest included sphere 7.80 A, density 1.10 g/cm3, surface area 4074.38 m2/g, accessible volume 0.55 cm3/g
FEJDEE_clean
Zn3P4(HO3)4 crystallizes in the triclinic P-1 space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form ZnO4 tetrahedra that share a cornercorner with one P(1)HO3 tetrahedra, a cornercorner with one P(2)HO3 tetrahedra, and corners with two equivalent P(4)HO3 tetrahedra. The Zn(1)-O(1) bond length is 1.94 Å. The Zn(1)-O(2) bond length is 1.94 Å. The Zn(1)-O(3) bond length is 1.94 Å. The Zn(1)-O(4) bond length is 1.96 Å. In the second Zn site, Zn(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form ZnO4 tetrahedra that share a cornercorner with one P(1)HO3 tetrahedra, a cornercorner with one P(2)HO3 tetrahedra, and corners with two equivalent P(3)HO3 tetrahedra. The Zn(2)-O(5) bond length is 1.93 Å. The Zn(2)-O(6) bond length is 1.91 Å. The Zn(2)-O(7) bond length is 1.94 Å. The Zn(2)-O(8) bond length is 1.94 Å. In the third Zn site, Zn(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form ZnO4 tetrahedra that share a cornercorner with one P(1)HO3 tetrahedra, a cornercorner with one P(2)HO3 tetrahedra, a cornercorner with one P(3)HO3 tetrahedra, and a cornercorner with one P(4)HO3 tetrahedra. The Zn(3)-O(10) bond length is 1.91 Å. The Zn(3)-O(11) bond length is 1.91 Å. The Zn(3)-O(12) bond length is 1.93 Å. The Zn(3)-O(9) bond length is 1.96 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one H(1), one O(1), one O(11), and one O(5) atom to form PHO3 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, and a cornercorner with one Zn(3)O4 tetrahedra. The P(1)-H(1) bond length is 1.28 Å. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(11) bond length is 1.53 Å. The P(1)-O(5) bond length is 1.51 Å. In the second P site, P(2) is bonded to one H(2), one O(10), one O(2), and one O(6) atom to form distorted PHO3 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, and a cornercorner with one Zn(3)O4 tetrahedra. The P(2)-H(2) bond length is 1.41 Å. The P(2)-O(10) bond length is 1.50 Å. The P(2)-O(2) bond length is 1.52 Å. The P(2)-O(6) bond length is 1.51 Å. In the third P site, P(3) is bonded to one H(3), one O(7), one O(8), and one O(9) atom to form PHO3 tetrahedra that share a cornercorner with one Zn(3)O4 tetrahedra and corners with two equivalent Zn(2)O4 tetrahedra. The P(3)-H(3) bond length is 1.21 Å. The P(3)-O(7) bond length is 1.50 Å. The P(3)-O(8) bond length is 1.53 Å. The P(3)-O(9) bond length is 1.52 Å. In the fourth P site, P(4) is bonded to one H(4), one O(12), one O(3), and one O(4) atom to form PHO3 tetrahedra that share a cornercorner with one Zn(3)O4 tetrahedra and corners with two equivalent Zn(1)O4 tetrahedra. The P(4)-H(4) bond length is 1.28 Å. The P(4)-O(12) bond length is 1.53 Å. The P(4)-O(3) bond length is 1.51 Å. The P(4)-O(4) bond length is 1.50 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one P(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one P(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one P(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one P(4) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(4) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zn(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Zn(3) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Zn(3) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Zn(3) and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Zn(3) and one P(4) atom. Linkers: 8 [O][PH]([O])=O. Metal clusters: 6 [Zn]. The MOF has largest included sphere 4.71 A, density 1.84 g/cm3, surface area 3105.85 m2/g, accessible volume 0.27 cm3/g
OFAWEZ_clean
HfH4(C2O)4 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. All Hf(1)-O(1) bond lengths are 2.18 Å. All Hf(1)-O(3) bond lengths are 2.17 Å. In the second Hf site, Hf(2) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(3) atoms. Both Hf(2)-O(2) bond lengths are 2.23 Å. All Hf(2)-O(3) bond lengths are 2.12 Å. There are six inequivalent C sites. In the first C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(5), and one C(6) atom. The C(5)-C(4) bond length is 1.39 Å. The C(5)-C(5) bond length is 1.42 Å. The C(5)-C(6) bond length is 1.36 Å. In the second C site, C(6) is bonded in a distorted single-bond geometry to one C(2), one C(5), and one H(3) atom. The C(6)-C(2) bond length is 1.39 Å. The C(6)-H(3) bond length is 0.93 Å. In the third C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.22 Å. The C(1)-O(2) bond length is 1.28 Å. In the fourth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(6) atom. The C(2)-C(3) bond length is 1.38 Å. In the fifth C site, C(3) is bonded in a single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the sixth C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. There are three inequivalent O sites. In the first O site, O(3) is bonded in a trigonal non-coplanar geometry to one Hf(1) and two equivalent Hf(2) atoms. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Hf(1) and one C(1) atom. In the third O site, O(2) is bonded in a 2-coordinate geometry to one Hf(2) and one C(1) atom. Linkers: 4 [O]C(=O)c1ccc2cc(C([O])=O)ccc2c1. Metal clusters: 1 O=[C]O[Hf]123(O[C]=O)O[Hf]456(O[C]O[Hf]O[C]O[Hf]7(O[C]O[Hf]O[C]O4)(O1)(O2)O[Hf](O[C]=O)(O[C]=O)(O5)(O6)O7)O3. RCSR code: bcu. The MOF has largest included sphere 10.67 A, density 0.98 g/cm3, surface area 2230.64 m2/g, accessible volume 0.80 cm3/g
MICCUY_clean
CdH4(C2O)4CdC14NH10O4CdC10NH6O4CH2(CH)14(C2O)4 is Indium-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of forty 02329_fluka molecules, four 02329_fluka molecules, sixteen dimethyl ether molecules, four isobutylene molecules, four CdC10NH6O4 clusters, four CdC14NH10O4 clusters, and four CdH4(C2O)4 clusters. In each CdC10NH6O4 cluster, Cd(2) is bonded in a distorted trigonal bipyramidal geometry to one N(2), one O(12), one O(13), one O(15), and one O(16) atom. The Cd(2)-N(2) bond length is 2.31 Å. The Cd(2)-O(12) bond length is 2.44 Å. The Cd(2)-O(13) bond length is 2.27 Å. The Cd(2)-O(15) bond length is 2.24 Å. The Cd(2)-O(16) bond length is 2.46 Å. There are ten inequivalent C sites. In the first C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(11) atom. The C(9)-N(2) bond length is 1.31 Å. The C(9)-H(11) bond length is 0.93 Å. In the second C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(14) atom. The C(13)-N(2) bond length is 1.33 Å. The C(13)-H(14) bond length is 0.93 Å. In the third C site, C(44) is bonded in a distorted single-bond geometry to one C(45) and one H(30) atom. The C(44)-C(45) bond length is 1.40 Å. The C(44)-H(30) bond length is 0.93 Å. In the fourth C site, C(45) is bonded in a trigonal planar geometry to one C(44), one C(46), and one C(48) atom. The C(45)-C(46) bond length is 1.38 Å. The C(45)-C(48) bond length is 1.54 Å. In the fifth C site, C(46) is bonded in a distorted single-bond geometry to one C(45) and one H(31) atom. The C(46)-H(31) bond length is 0.93 Å. In the sixth C site, C(48) is bonded in a distorted bent 120 degrees geometry to one C(45), one O(12), and one O(13) atom. The C(48)-O(12) bond length is 1.20 Å. The C(48)-O(13) bond length is 1.33 Å. In the seventh C site, C(51) is bonded in a distorted single-bond geometry to one C(52) and one H(34) atom. The C(51)-C(52) bond length is 1.39 Å. The C(51)-H(34) bond length is 0.93 Å. In the eighth C site, C(52) is bonded in a trigonal planar geometry to one C(51), one C(53), and one C(55) atom. The C(52)-C(53) bond length is 1.39 Å. The C(52)-C(55) bond length is 1.49 Å. In the ninth C site, C(53) is bonded in a single-bond geometry to one C(52) and one H(35) atom. The C(53)-H(35) bond length is 0.93 Å. In the tenth C site, C(55) is bonded in a bent 120 degrees geometry to one C(52), one O(15), and one O(16) atom. The C(55)-O(15) bond length is 1.24 Å. The C(55)-O(16) bond length is 1.26 Å. N(2) is bonded in a trigonal planar geometry to one Cd(2), one C(13), and one C(9) atom. There are six inequivalent H sites. In the first H site, H(11) is bonded in a single-bond geometry to one C(9) atom. In the second H site, H(14) is bonded in a single-bond geometry to one C(13) atom. In the third H site, H(30) is bonded in a single-bond geometry to one C(44) atom. In the fourth H site, H(31) is bonded in a single-bond geometry to one C(46) atom. In the fifth H site, H(34) is bonded in a single-bond geometry to one C(51) atom. In the sixth H site, H(35) is bonded in a single-bond geometry to one C(53) atom. There are four inequivalent O sites. In the first O site, O(12) is bonded in a distorted single-bond geometry to one Cd(2) and one C(48) atom. In the second O site, O(13) is bonded in an L-shaped geometry to one Cd(2) and one C(48) atom. In the third O site, O(15) is bonded in a distorted water-like geometry to one Cd(2) and one C(55) atom. In the fourth O site, O(16) is bonded in a distorted L-shaped geometry to one Cd(2) and one C(55) atom. In each CdC14NH10O4 cluster, Cd(1) is bonded in a distorted trigonal bipyramidal geometry to one N(1), one O(4), one O(5), one O(7), and one O(8) atom. The Cd(1)-N(1) bond length is 2.31 Å. The Cd(1)-O(4) bond length is 2.45 Å. The Cd(1)-O(5) bond length is 2.24 Å. The Cd(1)-O(7) bond length is 2.38 Å. The Cd(1)-O(8) bond length is 2.35 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.30 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(2)-C(3) bond length is 1.26 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.34 Å. The C(3)-C(6) bond length is 1.56 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(3) atom. The C(4)-C(5) bond length is 1.35 Å. The C(4)-H(3) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one N(1), and one H(4) atom. The C(5)-N(1) bond length is 1.36 Å. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a water-like geometry to one C(3) and two equivalent H(5,6) atoms. Both C(6)-H(5,6) bond lengths are 0.97 Å. In the seventh C site, C(23) is bonded in a distorted single-bond geometry to one C(24) and one H(19) atom. The C(23)-C(24) bond length is 1.39 Å. The C(23)-H(19) bond length is 0.93 Å. In the eighth C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(27) atom. The C(24)-C(25) bond length is 1.39 Å. The C(24)-C(27) bond length is 1.42 Å. In the ninth C site, C(25) is bonded in a distorted single-bond geometry to one C(24) and one H(20) atom. The C(25)-H(20) bond length is 0.93 Å. In the tenth C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(24), one O(4), and one O(5) atom. The C(27)-O(4) bond length is 1.34 Å. The C(27)-O(5) bond length is 1.22 Å. In the eleventh C site, C(30) is bonded in a single-bond geometry to one C(31) and one H(23,24) atom. The C(30)-C(31) bond length is 1.39 Å. The C(30)-H(23,24) bond length is 0.93 Å. In the twelfth C site, C(31) is bonded in a trigonal planar geometry to one C(30), one C(32), and one C(34) atom. The C(31)-C(32) bond length is 1.39 Å. The C(31)-C(34) bond length is 1.50 Å. In the thirteenth C site, C(32) is bonded in a distorted single-bond geometry to one C(31) and one H(23,24) atom. The C(32)-H(23,24) bond length is 0.93 Å. In the fourteenth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one C(31), one O(7), and one O(8) atom. The C(34)-O(7) bond length is 1.26 Å. The C(34)-O(8) bond length is 1.29 Å. N(1) is bonded in a trigonal planar geometry to one Cd(1), one C(1), and one C(5) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5,6) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(19) is bonded in a single-bond geometry to one C(23) atom. In the seventh H site, H(20) is bonded in a single-bond geometry to one C(25) atom. In the eighth H site, H(23,24) is bonded in a single-bond geometry to one C(30) atom. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to one Cd(1) and one C(27) atom. In the second O site, O(5) is bonded in a distorted water-like geometry to one Cd(1) and one C(27) atom. In the third O site, O(7) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(34) atom. In the fourth O site, O(8) is bonded in an L-shaped geometry to one Cd(1) and one C(34) atom. In each CdH4(C2O)4 cluster, Cd(3) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(10), one O(2), and one O(9) atom. The Cd(3)-O(1) bond length is 2.33 Å. The Cd(3)-O(10) bond length is 2.33 Å. The Cd(3)-O(2) bond length is 2.43 Å. The Cd(3)-O(9) bond length is 2.38 Å. There are eight inequivalent C sites. In the first C site, C(37) is bonded in a distorted single-bond geometry to one C(36) and one H(26) atom. The C(37)-C(36) bond length is 1.34 Å. The C(37)-H(26) bond length is 0.93 Å. In the second C site, C(41) is bonded in a distorted single-bond geometry to one C(36) and one H(28) atom. The C(41)-C(36) bond length is 1.43 Å. The C(41)-H(28) bond length is 0.93 Å. In the third C site, C(14) is bonded in a distorted trigonal planar geometry to one C(15), one O(1), and one O(2) atom. The C(14)-C(15) bond length is 1.45 Å. The C(14)-O(1) bond length is 1.26 Å. The C(14)-O(2) bond length is 1.29 Å. In the fourth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(20) atom. The C(15)-C(16) bond length is 1.34 Å. The C(15)-C(20) bond length is 1.42 Å. In the fifth C site, C(16) is bonded in a distorted single-bond geometry to one C(15) and one H(15) atom. The C(16)-H(15) bond length is 0.93 Å. In the sixth C site, C(20) is bonded in a distorted single-bond geometry to one C(15) and one H(17) atom. The C(20)-H(17) bond length is 0.93 Å. In the seventh C site, C(35) is bonded in a distorted trigonal planar geometry to one C(36), one O(10), and one O(9) atom. The C(35)-C(36) bond length is 1.46 Å. The C(35)-O(10) bond length is 1.23 Å. The C(35)-O(9) bond length is 1.29 Å. In the eighth C site, C(36) is bonded in a trigonal planar geometry to one C(35), one C(37), and one C(41) atom. There are four inequivalent H sites. In the first H site, H(26) is bonded in a single-bond geometry to one C(37) atom. In the second H site, H(28) is bonded in a single-bond geometry to one C(41) atom. In the third H site, H(15) is bonded in a single-bond geometry to one C(16) atom. In the fourth H site, H(17) is bonded in a single-bond geometry to one C(20) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Cd(3) and one C(14) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Cd(3) and one C(14) atom. In the third O site, O(9) is bonded in a distorted L-shaped geometry to one Cd(3) and one C(35) atom. In the fourth O site, O(10) is bonded in a distorted single-bond geometry to one Cd(3) and one C(35) atom. Linkers: 4 c1cc(CCCc2ccncc2)ccn1 ,6 [O]C(=O)c1ccc(Oc2cc(Oc3c[c]c([C]=O)cc3)cc(C([O])=O)c2)cc1 ,8 [O]C(=O)c1ccc(Oc2cc(Oc3ccc(C([O])=O)cc3)cc(C([O])=O)c2)cc1 ,2 [O][C]c1[c]cc(Oc2cc(Oc3ccc(C([O])=O)cc3)cc(C([O])=O)c2)cc1 ,4 [O][C]c1[c][c]cc(Oc2ccc(C([O])=O)cc2)c1 ,4 [O]C(=O)c1ccc(Oc2c[c]cc(C([O])=O)c2)cc1. Metal clusters: 12 [C]1O[Cd]2(O1)O[C]O2. The MOF has largest included sphere 6.26 A, density 1.24 g/cm3, surface area 4324.91 m2/g, accessible volume 0.33 cm3/g
YUGLES_clean
CuC9H3O4 crystallizes in the trigonal R-3m space group. Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.96 Å. Both Cu(1)-O(2) bond lengths are 1.95 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(6) atom. The C(1)-C(2) bond length is 1.37 Å. The C(1)-C(3) bond length is 1.50 Å. The C(1)-C(6) bond length is 1.40 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(4), and one H(1) atom. The C(2)-C(4) bond length is 1.38 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(3)-O(1) bond length is 1.26 Å. The C(3)-O(2) bond length is 1.27 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(2) atoms. The C(4)-C(5) bond length is 1.44 Å. In the fifth C site, C(5) is bonded in a distorted linear geometry to one C(4) and one C(5) atom. The C(5)-C(5) bond length is 1.17 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to two equivalent C(1) and one H(2) atom. The C(6)-H(2) bond length is 0.93 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(3) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(3) atom. Linkers: 3 [O]C(=O)c1cc(C#Cc2cc(C([O])=O)cc(C([O])=O)c2)cc(C([O])=O)c1. Metal clusters: 3 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: nbo. The MOF has largest included sphere 10.90 A, density 0.72 g/cm3, surface area 3640.49 m2/g, accessible volume 1.09 cm3/g