NiC6H4(NO2)2NiC38H36(N3O5)2(H2O)2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two water molecules, one NiC38H36(N3O5)2 cluster, and one NiC6H4(NO2)2 cluster. In the NiC38H36(N3O5)2 cluster, Ni(2) is bonded in an octahedral geometry to two equivalent N(2), two equivalent O(2), and two equivalent O(8) atoms. Both Ni(2)-N(2) bond lengths are 2.14 Å. Both Ni(2)-O(2) bond lengths are 2.12 Å. Both Ni(2)-O(8) bond lengths are 2.11 Å. There are nineteen inequivalent C sites. In the first C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(2) atom. The C(2)-N(2) bond length is 1.35 Å. The C(2)-H(2) bond length is 1.09 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one C(5) and one H(3,5) atom. The C(3)-C(5) bond length is 1.40 Å. The C(3)-H(3,5) bond length is 1.09 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(6) and one H(4) atom. The C(4)-C(6) bond length is 1.40 Å. The C(4)-H(4) bond length is 1.09 Å. In the fourth C site, C(5) is bonded in a trigonal planar geometry to one C(3), one C(6), and one C(7) atom. The C(5)-C(6) bond length is 1.48 Å. The C(5)-C(7) bond length is 1.41 Å. In the fifth C site, C(6) is bonded in a trigonal planar geometry to one C(4), one C(5), and one C(8) atom. The C(6)-C(8) bond length is 1.41 Å. In the sixth C site, C(7) is bonded in a distorted single-bond geometry to one C(5) and one H(3,5) atom. The C(7)-H(3,5) bond length is 1.09 Å. In the seventh C site, C(8) is bonded in a distorted trigonal planar geometry to one C(10), one C(6), and one H(6) atom. The C(8)-C(10) bond length is 1.39 Å. The C(8)-H(6) bond length is 1.09 Å. In the eighth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(2), and one H(8) atom. The C(10)-N(2) bond length is 1.35 Å. The C(10)-H(8) bond length is 1.09 Å. In the ninth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(4) atom. The C(12)-O(2) bond length is 1.27 Å. The C(12)-O(4) bond length is 1.28 Å. In the tenth C site, C(13) is bonded in a distorted trigonal non-coplanar geometry to one N(3), one H(11), and one H(9) atom. The C(13)-N(3) bond length is 1.44 Å. The C(13)-H(11) bond length is 1.10 Å. The C(13)-H(9) bond length is 1.10 Å. In the eleventh C site, C(14) is bonded in a distorted trigonal non-coplanar geometry to one N(4), one H(10), and one H(12) atom. The C(14)-N(4) bond length is 1.44 Å. The C(14)-H(10) bond length is 1.10 Å. The C(14)-H(12) bond length is 1.10 Å. In the twelfth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(17), one N(3), and one O(5) atom. The C(15)-C(17) bond length is 1.50 Å. The C(15)-N(3) bond length is 1.36 Å. The C(15)-O(5) bond length is 1.25 Å. In the thirteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(18), one N(4), and one O(6) atom. The C(16)-C(18) bond length is 1.50 Å. The C(16)-N(4) bond length is 1.35 Å. The C(16)-O(6) bond length is 1.25 Å. In the fourteenth C site, C(17) is bonded in a trigonal planar geometry to one C(15), one C(19), and one C(22) atom. The C(17)-C(19) bond length is 1.40 Å. The C(17)-C(22) bond length is 1.40 Å. In the fifteenth C site, C(18) is bonded in a trigonal planar geometry to one C(16), one C(20), and one C(22) atom. The C(18)-C(20) bond length is 1.40 Å. The C(18)-C(22) bond length is 1.40 Å. In the sixteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(17), one C(21), and one H(13) atom. The C(19)-C(21) bond length is 1.39 Å. The C(19)-H(13) bond length is 1.09 Å. In the seventeenth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(18), one C(21), and one H(14) atom. The C(20)-C(21) bond length is 1.40 Å. The C(20)-H(14) bond length is 1.09 Å. In the eighteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(19), one C(20), and one H(15) atom. The C(21)-H(15) bond length is 1.09 Å. In the nineteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(17), one C(18), and one H(16) atom. The C(22)-H(16) bond length is 1.09 Å. There are three inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one Ni(2), one C(10), and one C(2) atom. In the second N site, N(3) is bonded in a trigonal planar geometry to one C(13), one C(15), and one H(17) atom. The N(3)-H(17) bond length is 1.04 Å. In the third N site, N(4) is bonded in a trigonal planar geometry to one C(14), one C(16), and one H(18) atom. The N(4)-H(18) bond length is 1.02 Å. There are seventeen 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(3,5) 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(6) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(13) 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) is bonded in a single-bond geometry to one C(13) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(14) atom. In the tenth H site, H(13) 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(20) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(21) atom. In the thirteenth H site, H(16) is bonded in a single-bond geometry to one C(22) atom. In the fourteenth H site, H(17) is bonded in a single-bond geometry to one N(3) and one O(4) atom. The H(17)-O(4) bond length is 1.71 Å. In the fifteenth H site, H(18) is bonded in a single-bond geometry to one N(4) atom. In the sixteenth H site, H(20) is bonded in a single-bond geometry to one O(8) atom. The H(20)-O(8) bond length is 0.99 Å. In the seventeenth H site, H(22) is bonded in a distorted linear geometry to one O(4) and one O(8) atom. The H(22)-O(4) bond length is 1.60 Å. The H(22)-O(8) bond length is 1.01 Å. There are five inequivalent O sites. In the first O site, O(2) is bonded in a bent 120 degrees geometry to one Ni(2) and one C(12) atom. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to one C(12), one H(17), and one H(22) atom. In the third O site, O(5) is bonded in a single-bond geometry to one C(15) atom. In the fourth O site, O(6) is bonded in a single-bond geometry to one C(16) atom. In the fifth O site, O(8) is bonded in a distorted water-like geometry to one Ni(2), one H(20), and one H(22) atom. In the NiC6H4(NO2)2 cluster, Ni(1) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent O(1) atoms. Both Ni(1)-N(1) bond lengths are 1.93 Å. Both Ni(1)-O(1) bond lengths are 1.90 Å. There are three inequivalent C sites. In the first C site, C(11) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(3) atom. The C(11)-O(1) bond length is 1.29 Å. The C(11)-O(3) bond length is 1.25 Å. In the second C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1,7) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-H(1,7) bond length is 1.09 Å. In the third C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1,7) atom. The C(9)-N(1) bond length is 1.35 Å. The C(9)-H(1,7) bond length is 1.09 Å. N(1) is bonded in a trigonal planar geometry to one Ni(1), one C(1), and one C(9) atom. H(1,7) is bonded in a single-bond geometry to one C(1) atom. There are two 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(11) atom. In the second O site, O(3) is bonded in a single-bond geometry to one C(11) atom. Linkers: 2 [O]C(=O)CNC(=O)c1cccc(C(=O)NCC([O])=O)c1 ,2 c1cc(-c2ccncc2)ccn1. Metal clusters: 1 O=[C]O[Ni]O[C]=O ,1 O.O.O=[C]O[Ni]O[C]=O. The MOF has largest included sphere 5.25 A, density 1.29 g/cm3, surface area 4303.78 m2/g, accessible volume 0.29 cm3/g