CuC7N4H4 is Indium-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four CuC7N4H4 clusters. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one N(3), one N(6), and one N(8) atom. The Cu(1)-N(3) bond length is 1.97 Å. The Cu(1)-N(6) bond length is 2.03 Å. The Cu(1)-N(8) bond length is 2.07 Å. In the second Cu site, Cu(2) is bonded in a distorted trigonal pyramidal geometry to two equivalent N(1) and two equivalent N(7) atoms. Both Cu(2)-N(1) bond lengths are 2.12 Å. Both Cu(2)-N(7) bond lengths are 2.08 Å. In the third Cu site, Cu(3) is bonded in a linear geometry to two equivalent N(4) atoms. Both Cu(3)-N(4) bond lengths are 1.89 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 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2,3) atom. The C(2)-C(3) bond length is 1.38 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 1.47 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(4) atom. The C(5)-N(1) bond length is 1.33 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 N(2), and one N(3) atom. The C(6)-N(2) bond length is 1.35 Å. The C(6)-N(3) bond length is 1.34 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one N(2) and one N(4) atom. The C(7)-N(2) bond length is 1.32 Å. The C(7)-N(4) bond length is 1.33 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one N(5) and one N(6) atom. The C(8)-N(5) bond length is 1.34 Å. The C(8)-N(6) bond length is 1.33 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(5), and one N(7) atom. The C(9)-C(10) bond length is 1.47 Å. The C(9)-N(5) bond length is 1.34 Å. The C(9)-N(7) bond length is 1.35 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(14), and one C(9) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-C(14) 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 H(5) atom. The C(11)-H(5) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(6) atom. The C(12)-N(8) bond length is 1.33 Å. The C(12)-H(6) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(7) atom. The C(13)-N(8) bond length is 1.34 Å. The C(13)-H(7) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(10) and one H(8) atom. The C(14)-H(8) bond length is 0.93 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(2), one C(1), and one C(5) atom. 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(3) is bonded in a 3-coordinate geometry to one Cu(1), one C(6), and one N(4) atom. The N(3)-N(4) bond length is 1.38 Å. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Cu(3), one C(7), and one N(3) atom. In the fifth N site, N(5) is bonded in a water-like geometry to one C(8) and one C(9) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(8), and one N(7) atom. The N(6)-N(7) bond length is 1.37 Å. In the seventh N site, N(7) is bonded in a 3-coordinate geometry to one Cu(2), one C(9), and one N(6) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Cu(1), one C(12), and one C(13) 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(2,3) 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(5) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(11) 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(7) is bonded in a single-bond geometry to one C(13) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(14) atom. Linkers: 2 n1ccc(cc1)C1=NC(=N[N]1)C1=[N]=C(N=N1)c1ccncc1 ,1 n1ccc(cc1)C1=N[N]C(=N1)C1=[N]=C(N=N1)c1ccncc1 ,3 n1ccc(cc1)C1=NN=C([N]1)C1=[N]=C(N=N1)c1ccncc1 ,2 n1ccc(cc1)C1=[N]=C(N=N1)C1=[N]=C(N=N1)c1ccncc1. Metal clusters: 16 [Cu]. The MOF has largest included sphere 4.49 A, density 1.87 g/cm3, surface area 3588.40 m2/g, accessible volume 0.14 cm3/g