Cd7C96H40(NO4)12(H(CN)2)6 crystallizes in the tetragonal P-42_1c space group. The structure consists of eight H(CN)2 clusters inside a Cd7C96H40(NO4)12 framework. In each H(CN)2 cluster, there are six inequivalent C sites. In the first C site, C(46) is bonded in a single-bond geometry to one N(8) atom. The C(46)-N(8) bond length is 1.41 Å. In the second C site, C(51) is bonded in a distorted trigonal planar geometry to one N(11), one N(12), and one N(9) atom. The C(51)-N(11) bond length is 1.30 Å. The C(51)-N(12) bond length is 1.35 Å. The C(51)-N(9) bond length is 1.40 Å. In the third C site, C(34) is bonded in a single-bond geometry to one N(9) atom. The C(34)-N(9) bond length is 1.39 Å. In the fourth C site, C(35) is bonded in a distorted trigonal planar geometry to one N(10), one N(12), and one N(8) atom. The C(35)-N(10) bond length is 1.37 Å. The C(35)-N(12) bond length is 1.30 Å. The C(35)-N(8) bond length is 1.38 Å. In the fifth C site, C(36) is bonded in a trigonal planar geometry to one N(10), one N(11), and one N(7) atom. The C(36)-N(10) bond length is 1.30 Å. The C(36)-N(11) bond length is 1.38 Å. The C(36)-N(7) bond length is 1.35 Å. In the sixth C site, C(39) is bonded in a distorted single-bond geometry to one N(7) atom. The C(39)-N(7) bond length is 1.37 Å. There are six inequivalent N sites. In the first N site, N(7) is bonded in a trigonal planar geometry to one C(36), one C(39), and one H(13) atom. The N(7)-H(13) bond length is 0.86 Å. In the second N site, N(8) is bonded in a trigonal planar geometry to one C(35), one C(46), and one H(14) atom. The N(8)-H(14) bond length is 0.86 Å. In the third N site, N(9) is bonded in a trigonal planar geometry to one C(34), one C(51), and one H(15) atom. The N(9)-H(15) bond length is 0.86 Å. In the fourth N site, N(10) is bonded in a distorted bent 120 degrees geometry to one C(35) and one C(36) atom. In the fifth N site, N(11) is bonded in a bent 120 degrees geometry to one C(36) and one C(51) atom. In the sixth N site, N(12) is bonded in a bent 120 degrees geometry to one C(35) and one C(51) atom. There are three inequivalent H sites. In the first H site, H(13) is bonded in a single-bond geometry to one N(7) atom. In the second H site, H(14) is bonded in a single-bond geometry to one N(8) atom. In the third H site, H(15) is bonded in a single-bond geometry to one N(9) atom. In the Cd7C96H40(NO4)12 framework, there are four inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a distorted pentagonal bipyramidal geometry to one O(12), one O(13), one O(14), one O(19), one O(3), one O(4), and one O(9) atom. The Cd(1)-O(12) bond length is 2.32 Å. The Cd(1)-O(13) bond length is 2.41 Å. The Cd(1)-O(14) bond length is 2.33 Å. The Cd(1)-O(19) bond length is 2.25 Å. The Cd(1)-O(3) bond length is 2.39 Å. The Cd(1)-O(4) bond length is 2.35 Å. The Cd(1)-O(9) bond length is 2.40 Å. In the second Cd site, Cd(2) is bonded in a 4-coordinate geometry to one O(20), one O(21), one O(22), and one O(23) atom. The Cd(2)-O(20) bond length is 2.25 Å. The Cd(2)-O(21) bond length is 2.36 Å. The Cd(2)-O(22) bond length is 2.30 Å. The Cd(2)-O(23) bond length is 2.37 Å. In the third Cd site, Cd(3) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(15), one O(16), one O(17), one O(18), and one O(8) atom. The Cd(3)-O(1) bond length is 2.48 Å. The Cd(3)-O(10) bond length is 2.34 Å. The Cd(3)-O(11) bond length is 2.48 Å. The Cd(3)-O(15) bond length is 2.36 Å. The Cd(3)-O(16) bond length is 2.42 Å. The Cd(3)-O(17) bond length is 2.40 Å. The Cd(3)-O(18) bond length is 2.42 Å. The Cd(3)-O(8) bond length is 2.29 Å. In the fourth Cd site, Cd(4) is bonded in a distorted hexagonal bipyramidal geometry to two equivalent O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. Both Cd(4)-O(2) bond lengths are 2.39 Å. Both Cd(4)-O(5) bond lengths are 2.40 Å. Both Cd(4)-O(6) bond lengths are 2.39 Å. Both Cd(4)-O(7) bond lengths are 2.36 Å. There are forty-eight inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(12), one O(2), and one O(6) atom. The C(1)-C(12) bond length is 1.49 Å. The C(1)-O(2) bond length is 1.27 Å. The C(1)-O(6) bond length is 1.23 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(20), one O(1), and one O(8) atom. The C(2)-C(20) bond length is 1.46 Å. The C(2)-O(1) bond length is 1.26 Å. The C(2)-O(8) bond length is 1.27 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(19), one O(4), and one O(9) atom. The C(3)-C(19) bond length is 1.52 Å. The C(3)-O(4) bond length is 1.26 Å. The C(3)-O(9) bond length is 1.24 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(6), one O(12), and one O(3) atom. The C(4)-C(6) bond length is 1.47 Å. The C(4)-O(12) bond length is 1.27 Å. The C(4)-O(3) bond length is 1.25 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(10), one C(24), and one N(1) atom. The C(5)-C(10) bond length is 1.37 Å. The C(5)-C(24) bond length is 1.39 Å. The C(5)-N(1) bond length is 1.43 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(4) atom. The C(6)-C(21) bond length is 1.38 Å. The C(6)-C(23) bond length is 1.36 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(16), one O(5), and one O(7) atom. The C(7)-C(16) bond length is 1.50 Å. The C(7)-O(5) bond length is 1.24 Å. The C(7)-O(7) bond length is 1.24 Å. In the eighth C site, C(8) is bonded in a single-bond geometry to one C(16) and one H(3) atom. The C(8)-C(16) bond length is 1.44 Å. The C(8)-H(3) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(13), one O(10), and one O(11) atom. The C(9)-C(13) bond length is 1.48 Å. The C(9)-O(10) bond length is 1.26 Å. The C(9)-O(11) bond length is 1.29 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(12), one C(5), and one H(4) atom. The C(10)-C(12) bond length is 1.41 Å. The C(10)-H(4) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a bent 120 degrees geometry to one C(29), one O(13), and one O(14) atom. The C(11)-C(29) bond length is 1.49 Å. The C(11)-O(13) bond length is 1.24 Å. The C(11)-O(14) bond length is 1.27 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(1), one C(10), and one C(15) atom. The C(12)-C(15) bond length is 1.38 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(23), one C(26), and one C(9) atom. The C(13)-C(23) bond length is 1.42 Å. The C(13)-C(26) bond length is 1.40 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(17) and one N(3) atom. The C(14)-C(17) bond length is 1.40 Å. The C(14)-N(3) bond length is 1.39 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(12), one C(19), and one H(5) atom. The C(15)-C(19) bond length is 1.40 Å. The C(15)-H(5) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(32), one C(7), and one C(8) atom. The C(16)-C(32) bond length is 1.34 Å. In the seventeenth C site, C(17) is bonded in a bent 120 degrees geometry to one C(14) and one C(20) atom. The C(17)-C(20) bond length is 1.41 Å. In the eighteenth C site, C(18) is bonded in a bent 120 degrees geometry to one C(28), one O(15), and one O(16) atom. The C(18)-C(28) bond length is 1.49 Å. The C(18)-O(15) bond length is 1.26 Å. The C(18)-O(16) bond length is 1.27 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(15), one C(24), and one C(3) atom. The C(19)-C(24) bond length is 1.38 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(17), one C(2), and one C(32) atom. The C(20)-C(32) bond length is 1.42 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(27), one C(6), and one H(6) atom. The C(21)-C(27) bond length is 1.40 Å. The C(21)-H(6) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one N(1) and one N(2) atom. The C(22)-N(1) bond length is 1.42 Å. The C(22)-N(2) bond length is 1.29 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(13), one C(6), and one H(7) atom. The C(23)-H(7) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a single-bond geometry to one C(19), one C(5), and one H(8) atom. The C(24)-H(8) bond length is 0.93 Å. In the twenty-fifth C site, C(25) is bonded in a trigonal planar geometry to one N(3), one N(4), and one N(5) atom. The C(25)-N(3) bond length is 1.39 Å. The C(25)-N(4) bond length is 1.37 Å. The C(25)-N(5) bond length is 1.28 Å. In the twenty-sixth C site, C(26) is bonded in a distorted single-bond geometry to one C(13), one C(27), and one H(9) atom. The C(26)-C(27) bond length is 1.40 Å. The C(26)-H(9) bond length is 0.93 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one C(21), one C(26), and one N(6) atom. The C(27)-N(6) bond length is 1.38 Å. In the twenty-eighth C site, C(28) is bonded in a trigonal planar geometry to one C(18), one C(37), and one C(45) atom. The C(28)-C(37) bond length is 1.43 Å. The C(28)-C(45) bond length is 1.36 Å. In the twenty-ninth C site, C(29) is bonded in a trigonal planar geometry to one C(11), one C(30), and one C(38) atom. The C(29)-C(30) bond length is 1.40 Å. The C(29)-C(38) bond length is 1.36 Å. In the thirtieth C site, C(30) is bonded in a distorted single-bond geometry to one C(29), one C(47), and one H(10) atom. The C(30)-C(47) bond length is 1.38 Å. The C(30)-H(10) bond length is 0.93 Å. In the thirty-first C site, C(31) is bonded in a trigonal planar geometry to one N(2), one N(5), and one N(6) atom. The C(31)-N(2) bond length is 1.34 Å. The C(31)-N(5) bond length is 1.35 Å. The C(31)-N(6) bond length is 1.36 Å. In the thirty-second C site, C(32) is bonded in a distorted single-bond geometry to one C(16), one C(20), and one H(12) atom. The C(32)-H(12) bond length is 0.93 Å. In the thirty-third C site, C(33) is bonded in a distorted single-bond geometry to one C(47) and one H(16) atom. The C(33)-C(47) bond length is 1.37 Å. The C(33)-H(16) bond length is 0.93 Å. In the thirty-fourth C site, C(37) is bonded in a single-bond geometry to one C(28) and one H(17) atom. The C(37)-H(17) bond length is 0.93 Å. In the thirty-fifth C site, C(38) is bonded in a distorted single-bond geometry to one C(29) and one H(18) atom. The C(38)-H(18) bond length is 0.93 Å. In the thirty-sixth C site, C(40) is bonded in a distorted single-bond geometry to one C(52) and one H(19) atom. The C(40)-C(52) bond length is 1.39 Å. The C(40)-H(19) bond length is 0.93 Å. In the thirty-seventh C site, C(41) is bonded in a trigonal planar geometry to one C(42), one C(43), and one C(44) atom. The C(41)-C(42) bond length is 1.40 Å. The C(41)-C(43) bond length is 1.52 Å. The C(41)-C(44) bond length is 1.35 Å. In the thirty-eighth C site, C(42) is bonded in a distorted single-bond geometry to one C(41) and one H(20) atom. The C(42)-H(20) bond length is 0.93 Å. In the thirty-ninth C site, C(43) is bonded in a distorted bent 120 degrees geometry to one C(41), one O(17), and one O(18) atom. The C(43)-O(17) bond length is 1.27 Å. The C(43)-O(18) bond length is 1.21 Å. In the fortieth C site, C(44) is bonded in a distorted trigonal planar geometry to one C(41), one C(52), and one H(21) atom. The C(44)-C(52) bond length is 1.36 Å. The C(44)-H(21) bond length is 0.93 Å. In the forty-first C site, C(45) is bonded in a distorted single-bond geometry to one C(28), one C(48), and one H(22) atom. The C(45)-C(48) bond length is 1.36 Å. The C(45)-H(22) bond length is 0.93 Å. In the forty-second C site, C(47) is bonded in a trigonal planar geometry to one C(30), one C(33), and one C(54) atom. The C(47)-C(54) bond length is 1.51 Å. In the forty-third C site, C(48) is bonded in a trigonal planar geometry to one C(45), one C(49), and one C(50) atom. The C(48)-C(49) bond length is 1.49 Å. The C(48)-C(50) bond length is 1.43 Å. In the forty-fourth C site, C(49) is bonded in a distorted bent 120 degrees geometry to one C(48), one O(20), and one O(21) atom. The C(49)-O(20) bond length is 1.19 Å. The C(49)-O(21) bond length is 1.15 Å. In the forty-fifth C site, C(50) is bonded in a distorted single-bond geometry to one C(48) and one H(23) atom. The C(50)-H(23) bond length is 0.93 Å. In the forty-sixth C site, C(52) is bonded in a trigonal planar geometry to one C(40), one C(44), and one C(53) atom. The C(52)-C(53) bond length is 1.56 Å. In the forty-seventh C site, C(53) is bonded in a distorted bent 120 degrees geometry to one C(52), one O(22), and one O(23) atom. The C(53)-O(22) bond length is 1.28 Å. The C(53)-O(23) bond length is 1.25 Å. In the forty-eighth C site, C(54) is bonded in a distorted bent 120 degrees geometry to one C(47), one O(19), and one O(24) atom. The C(54)-O(19) bond length is 1.27 Å. The C(54)-O(24) bond length is 1.29 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one C(22), one C(5), and one H(1) atom. The N(1)-H(1) bond length is 0.86 Å. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(22) and one C(31) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(14), one C(25), and one H(2) atom. The N(3)-H(2) bond length is 0.86 Å. In the fourth N site, N(4) is bonded in a single-bond geometry to one C(25) atom. In the fifth N site, N(5) is bonded in a bent 120 degrees geometry to one C(25) and one C(31) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one C(27), one C(31), and one H(11) atom. The N(6)-H(11) bond length is 0.86 Å. There are twenty 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 N(3) 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) 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(15) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(21) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(23) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(24) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(26) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(30) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one N(6) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(32) atom. In the thirteenth H site, H(16) is bonded in a single-bond geometry to one C(33) atom. In the fourteenth H site, H(17) is bonded in a single-bond geometry to one C(37) atom. In the fifteenth H site, H(18) is bonded in a single-bond geometry to one C(38) atom. In the sixteenth H site, H(19) is bonded in a single-bond geometry to one C(40) atom. In the seventeenth H site, H(20) is bonded in a single-bond geometry to one C(42) atom. In the eighteenth H site, H(21) is bonded in a single-bond geometry to one C(44) atom. In the nineteenth H site, H(22) is bonded in a single-bond geometry to one C(45) atom. In the twentieth H site, H(23) is bonded in a single-bond geometry to one C(50) atom. There are twenty-four inequivalent O sites. In the first O site, O(16) is bonded in an L-shaped geometry to one Cd(3) and one C(18) atom. In the second O site, O(17) is bonded in an L-shaped geometry to one Cd(3) and one C(43) atom. In the third O site, O(18) is bonded in a distorted L-shaped geometry to one Cd(3) and one C(43) atom. In the fourth O site, O(23) is bonded in a distorted single-bond geometry to one Cd(2) and one C(53) atom. In the fifth O site, O(19) is bonded in a water-like geometry to one Cd(1) and one C(54) atom. In the sixth O site, O(1) is bonded in a distorted L-shaped geometry to one Cd(3) and one C(2) atom. In the seventh O site, O(2) is bonded in an L-shaped geometry to one Cd(4) and one C(1) atom. In the eighth O site, O(3) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(4) atom. In the ninth O site, O(20) is bonded in a water-like geometry to one Cd(2) and one C(49) atom. In the tenth O site, O(4) is bonded in an L-shaped geometry to one Cd(1) and one C(3) atom. In the eleventh O site, O(5) is bonded in an L-shaped geometry to one Cd(4) and one C(7) atom. In the twelfth O site, O(6) is bonded in an L-shaped geometry to one Cd(4) and one C(1) atom. In the thirteenth O site, O(7) is bonded in an L-shaped geometry to one Cd(4) and one C(7) atom. In the fourteenth O site, O(8) is bonded in a water-like geometry to one Cd(3) and one C(2) atom. In the fifteenth O site, O(12) is bonded in an L-shaped geometry to one Cd(1) and one C(4) atom. In the sixteenth O site, O(13) is bonded in an L-shaped geometry to one Cd(1) and one C(11) atom. In the seventeenth O site, O(22) is bonded in an L-shaped geometry to one Cd(2) and one C(53) atom. In the eighteenth O site, O(15) is bonded in an L-shaped geometry to one Cd(3) and one C(18) atom. In the nineteenth O site, O(9) is bonded in an L-shaped geometry to one Cd(1) and one C(3) atom. In the twentieth O site, O(10) is bonded in an L-shaped geometry to one Cd(3) and one C(9) atom. In the twenty-first O site, O(11) is bonded in a distorted L-shaped geometry to one Cd(3) and one C(9) atom. In the twenty-second O site, O(14) is bonded in an L-shaped geometry to one Cd(1) and one C(11) atom. In the twenty-third O site, O(21) is bonded in a single-bond geometry to one Cd(2) and one C(49) atom. In the twenty-fourth O site, O(24) is bonded in a single-bond geometry to one C(54) atom. Linkers: 3 [O]C(=O)c1cc2NC3=NC(=[N]=C([N]3)Nc3cc(cc(c3)C(=O)[O])[C]3O[Cd@]4(O3)O[C](O4)c3cc(NC4=[N]=C([N]C(=N4)Nc4cc([C]5O[Cd@@]6(O[C](c(c1)c2)O6)O5)cc(c4)C(=O)[O])Nc1cc(cc(c1)C(=O)[O])C(=O)[O])cc(c3)C(=O)[O])Nc1cc(cc(c1)C(=O)[O])C(=O)[O] ,2 [O]C(=O)c1cc2NC3=NC(=[N]=C([N]3)Nc3cc(cc(c3)C(=O)[O])[C]3O[Cd@]4(O3)O[C](O4)c3cc(NC4=NC(=[N]=C(Nc5cc([C]6O[Cd@@]7(O[C](c(c1)c2)O7)O6)cc(c5)C(=O)[O])[N]4)Nc1cc(cc(c1)C(=O)[O])C(=O)[O])cc(c3)C(=O)[O])Nc1cc(cc(c1)C(=O)[O])C(=O)[O] ,3 [O]C(=O)C1=CC(=[C]C(=C1)C(=O)[O])NC1=NC(=[N]=C([N]1)Nc1cc(cc(c1)C(=O)[O])C(=O)[O])Nc1cc(cc(c1)C(=O)[O])C(=O)[O] ,1 [O]C(=O)C1=CC(=[C]C(=C1)C(=O)[O])NC1=[N]=C(N=C([N]1)Nc1cc(cc(c1)C(=O)[O])C(=O)[O])Nc1cc(cc(c1)C(=O)[O])C(=O)[O] ,4 [O]C(=O)C1=CC(=[C]C(=C1)NC1=NC(=[N]=C([N]1)Nc1cc(cc(c1)C(=O)[O])C(=O)[O])Nc1cc(cc(c1)C(=O)[O])C(=O)[O])C(=O)[O]. Metal clusters: 12 O=[C]O[Cd]12(O[C]=O)(O[C]O1)O[C]O2 ,8 [O][C]O[Cd]12(O[C]=O)(O[C]O1)O[C]O2. The MOF has largest included sphere 10.93 A, density 0.74 g/cm3, surface area 3888.19 m2/g, accessible volume 0.92 cm3/g