NiC17H12(NO)5 crystallizes in the triclinic P-1 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in an octahedral geometry to two equivalent N(2), two equivalent O(2), and two equivalent O(3) atoms. Both Ni(1)-N(2) bond lengths are 2.11 Å. Both Ni(1)-O(2) bond lengths are 2.11 Å. Both Ni(1)-O(3) bond lengths are 2.02 Å. In the second Ni site, Ni(2) is bonded in an octahedral geometry to two equivalent N(1), two equivalent O(4), and two equivalent O(5) atoms. Both Ni(2)-N(1) bond lengths are 2.06 Å. Both Ni(2)-O(4) bond lengths are 2.10 Å. Both Ni(2)-O(5) bond lengths are 2.21 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 C(2), one O(3), and one O(5) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(3) bond length is 1.27 Å. The C(1)-O(5) bond length is 1.28 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(11), and one C(15) atom. The C(2)-C(11) bond length is 1.40 Å. The C(2)-C(15) bond length is 1.40 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(1), and one O(4) atom. The C(3)-C(15) bond length is 1.52 Å. The C(3)-O(1) bond length is 1.25 Å. The C(3)-O(4) bond length is 1.29 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(4)-N(1) bond length is 1.34 Å. The C(4)-H(1) bond length is 1.09 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to 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 1.09 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(7), one N(1), and one H(3) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-N(1) bond length is 1.35 Å. The C(6)-H(3) bond length is 1.09 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6), one C(8), and one H(4) atom. The C(7)-C(8) bond length is 1.40 Å. The C(7)-H(4) bond length is 1.09 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(17), one C(5), and one C(7) atom. The C(8)-C(17) bond length is 1.46 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(14), one N(2), and one H(5) atom. The C(9)-C(14) bond length is 1.38 Å. The C(9)-N(2) bond length is 1.35 Å. The C(9)-H(5) bond length is 1.09 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(16), one N(2), and one H(6) atom. The C(10)-C(16) bond length is 1.39 Å. The C(10)-N(2) bond length is 1.35 Å. The C(10)-H(6) bond length is 1.09 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(15), one C(2), and one H(10) atom. The C(11)-C(15) bond length is 1.39 Å. The C(11)-H(10) bond length is 1.09 Å. In the twelfth C site, C(12) is bonded in a distorted water-like geometry to one C(13), one N(4), and one N(5) atom. The C(12)-C(13) bond length is 1.46 Å. The C(12)-N(4) bond length is 1.36 Å. The C(12)-N(5) bond length is 1.33 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(16) atom. The C(13)-C(14) bond length is 1.40 Å. The C(13)-C(16) bond length is 1.40 Å. In the fourteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(13), one C(9), and one H(7) atom. The C(14)-H(7) bond length is 1.09 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(11), one C(2), and one C(3) atom. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(10), one C(13), and one H(8) atom. The C(16)-H(8) bond length is 1.09 Å. In the seventeenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(8), one N(3), and one N(5) atom. The C(17)-N(3) bond length is 1.35 Å. The C(17)-N(5) bond length is 1.36 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ni(2), one C(4), and one C(6) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ni(1), one C(10), and one C(9) atom. In the third N site, N(3) is bonded in a distorted single-bond geometry to one C(17) atom. In the fourth N site, N(4) is bonded in a 2-coordinate geometry to one C(12) and one H(11) atom. The N(4)-H(11) bond length is 1.01 Å. In the fifth N site, N(5) is bonded in a water-like geometry to one C(12) and one C(17) atom. There are twelve 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. 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(10) 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(16) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one O(2) and one O(5) atom. The H(9)-O(2) bond length is 1.00 Å. The H(9)-O(5) bond length is 1.74 Å. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(11) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one N(4) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one O(2) atom. The H(12)-O(2) bond length is 0.99 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(3) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Ni(1), one H(12), and one H(9) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(2) and one C(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ni(2), one C(1), and one H(9) atom. Linkers: 1 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O ,2 c1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1. Metal clusters: 2 [Ni]. The MOF has largest included sphere 3.86 A, density 1.49 g/cm3, surface area 3963.75 m2/g, accessible volume 0.17 cm3/g