CuC16H10(NO)4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent N(4) and two equivalent O(1) atoms. Both Cu(1)-N(4) bond lengths are 1.98 Å. Both Cu(1)-O(1) bond lengths are 1.99 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent N(2) and two equivalent O(3) atoms. Both Cu(2)-N(2) bond lengths are 1.97 Å. Both Cu(2)-O(3) bond lengths are 1.99 Å. There are sixteen 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 1.30 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 1.40 Å. The C(2)-C(7) bond length is 1.40 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 1.39 Å. The C(3)-H(1) bond length is 1.09 Å. In the fourth 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 1.39 Å. The C(4)-N(1) bond length is 1.44 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 H(2) atom. The C(5)-C(6) 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 trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-C(8) bond length is 1.51 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(2), one C(6), and one H(3) atom. The C(7)-H(3) bond length is 1.09 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.30 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 non-coplanar geometry to one C(10), one H(4), one H(5), and one H(6) atom. The C(9)-C(10) bond length is 1.48 Å. The C(9)-H(4) bond length is 1.10 Å. The C(9)-H(5) bond length is 1.10 Å. The C(9)-H(6) bond length is 1.10 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(9), one N(1), and one N(2) atom. The C(10)-N(1) bond length is 1.37 Å. The C(10)-N(2) bond length is 1.33 Å. In the eleventh C site, C(11) is bonded in a 2-coordinate geometry to one C(12), one N(1), and one N(3) atom. The C(11)-C(12) bond length is 1.46 Å. The C(11)-N(1) bond length is 1.39 Å. The C(11)-N(3) bond length is 1.33 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 1.40 Å. The C(12)-C(16) bond length is 1.41 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12) and one H(7) atom. The C(13)-H(7) bond length is 1.09 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(8) atom. The C(14)-N(4) bond length is 1.34 Å. The C(14)-H(8) bond length is 1.09 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(4), and one H(9) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-N(4) bond length is 1.35 Å. The C(15)-H(9) bond length is 1.09 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(12), one C(15), and one H(10) atom. The C(16)-H(10) bond length is 1.09 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(4) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cu(2), one C(10), 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 water-like geometry to one C(11) and one N(2) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(1), one C(14), and one C(15) 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(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(9) 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(9) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(13) 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(15) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(16) atom. There are four inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to one C(1) atom. In the second O site, O(3) is bonded in a water-like geometry to one Cu(2) and one C(8) atom. In the third O site, O(4) is bonded in a single-bond geometry to one C(8) atom. In the fourth O site, O(1) is bonded in a water-like geometry to one Cu(1) and one C(1) atom. Linkers: 2 [CH2]c1nnc(C2=C[CH]N([Cu](OC(=O)c3cc(C([O])=O)cc(-n4c([CH2])nnc4-c4ccncc4)c3)(OC(=O)c3cc(C([O])=O)cc(-n4c(C)nnc4-c4ccncc4)c3)N3[CH]C=C(c4nnc(C)n4-c4cc(C([O])=O)cc(C([O])=O)c4)C=C3)C=C2)n1-c1cc(C([O])=O)cc(C([O])=O)c1 ,1 Cc1nnc(C2=C[CH]N([Cu](OC(=O)c3cc(C([O])=O)cc(-n4c(C)nnc4-c4ccncc4)c3)(OC(=O)c3cc(C([O])=O)cc(-n4c(C)nnc4-c4ccncc4)c3)N3[CH]C=C(c4nnc(C)n4-c4cc(C([O])=O)cc(C([O])=O)c4)C=C3)C=C2)n1-c1cc(C([O])=O)cc(C([O])=O)c1 ,2 [CH2]c1nnc(C2=C[CH]N([Cu](OC(=O)c3cc(C([O])=O)cc(-n4c(C)nnc4-c4ccncc4)c3)(OC(=O)c3cc(C([O])=O)cc(-n4c(C)nnc4-c4ccncc4)c3)N3[CH]C=C(c4nnc(C)n4-c4cc(C([O])=O)cc(C([O])=O)c4)C=C3)C=C2)n1-c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 3 O=[C]O[Cu]O[C]=O. The MOF has largest included sphere 7.09 A, density 0.91 g/cm3, surface area 4264.74 m2/g, accessible volume 0.64 cm3/g