CuC3N4H4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one N(2), one N(3), one N(5), and one N(6) atom to form corner-sharing CuN4 tetrahedra. The Cu(1)-N(2) bond length is 1.98 Å. The Cu(1)-N(3) bond length is 2.08 Å. The Cu(1)-N(5) bond length is 1.94 Å. The Cu(1)-N(6) bond length is 1.98 Å. In the second Cu site, Cu(2) is bonded to one N(1), one N(3), and two equivalent N(8) atoms to form a mixture of distorted edge and corner-sharing CuN4 tetrahedra. The Cu(2)-N(1) bond length is 1.95 Å. The Cu(2)-N(3) bond length is 1.99 Å. There is one shorter (2.09 Å) and one longer (2.11 Å) Cu(2)-N(8) bond length. There are six inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one C(5), and one N(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(5) bond length is 1.49 Å. The C(1)-N(1) bond length is 1.37 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one N(2), and one H(1) atom. The C(2)-N(2) bond length is 1.35 Å. The C(2)-H(1) bond length is 1.09 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(4), one N(2), and one H(2) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-N(2) bond length is 1.35 Å. The C(3)-H(2) 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(6), and one N(1) atom. The C(4)-C(6) bond length is 1.49 Å. The C(4)-N(1) bond length is 1.36 Å. In the fifth C site, C(5) is bonded in a distorted trigonal non-coplanar geometry to one C(1), one H(3), one H(4), and one H(5) atom. The C(5)-H(3) bond length is 1.10 Å. The C(5)-H(4) bond length is 1.10 Å. The C(5)-H(5) bond length is 1.10 Å. In the sixth C site, C(6) is bonded in a distorted trigonal non-coplanar geometry to one C(4), one H(6), one H(7), and one H(8) atom. The C(6)-H(6) bond length is 1.10 Å. The C(6)-H(7) bond length is 1.09 Å. The C(6)-H(8) bond length is 1.10 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(4) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(2), and one C(3) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one N(4) atom. The N(3)-N(4) bond length is 1.20 Å. In the fourth N site, N(4) is bonded in a linear geometry to one N(3) and one N(5) atom. The N(4)-N(5) bond length is 1.18 Å. In the fifth N site, N(5) is bonded in a bent 150 degrees geometry to one Cu(1) and one N(4) atom. In the sixth N site, N(6) is bonded in a bent 150 degrees geometry to one Cu(1) and one N(7) atom. The N(6)-N(7) bond length is 1.18 Å. In the seventh N site, N(7) is bonded in a linear geometry to one N(6) and one N(8) atom. The N(7)-N(8) bond length is 1.19 Å. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to two equivalent Cu(2) and one N(7) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(6) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(6) atom. Linkers: 3 Cc1cncc(C)n1. Metal clusters: 8 [Cu]. The MOF has largest included sphere 1.64 A, density 2.16 g/cm3, surface area 3711.32 m2/g, accessible volume 0.08 cm3/g