CuCN2H2Cl crystallizes in the orthorhombic Pna2_1 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one N(3), one Cl(1), and two equivalent Cl(2) atoms to form distorted corner-sharing CuNCl3 tetrahedra. The Cu(1)-N(3) bond length is 1.99 Å. The Cu(1)-Cl(1) bond length is 2.29 Å. There is one shorter (2.33 Å) and one longer (2.46 Å) Cu(1)-Cl(2) bond length. In the second Cu site, Cu(2) is bonded in a trigonal planar geometry to one N(4), one Cl(2), and one Cl(3) atom. The Cu(2)-N(4) bond length is 1.97 Å. The Cu(2)-Cl(2) bond length is 2.29 Å. The Cu(2)-Cl(3) bond length is 2.24 Å. In the third Cu site, Cu(3) is bonded to one N(1), one Cl(3), and two equivalent Cl(1) atoms to form distorted corner-sharing CuNCl3 tetrahedra. The Cu(3)-N(1) bond length is 2.00 Å. The Cu(3)-Cl(3) bond length is 2.28 Å. There is one shorter (2.34 Å) and one longer (2.50 Å) Cu(3)-Cl(1) bond length. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(3), and one N(5) atom. The C(1)-N(1) bond length is 1.36 Å. The C(1)-N(3) bond length is 1.36 Å. The C(1)-N(5) bond length is 1.34 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(2), one N(3), and one N(4) atom. The C(2)-N(2) bond length is 1.33 Å. The C(2)-N(3) bond length is 1.36 Å. The C(2)-N(4) bond length is 1.36 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(1), one N(4), and one N(6) atom. The C(3)-N(1) bond length is 1.36 Å. The C(3)-N(4) bond length is 1.36 Å. The C(3)-N(6) bond length is 1.33 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(3), one C(1), and one C(3) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(2), one H(1), and one H(2) atom. The N(2)-H(1) bond length is 1.02 Å. The N(2)-H(2) bond length is 1.02 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(1), one C(1), and one C(2) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(2), one C(2), and one C(3) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one C(1), one H(3), and one H(4) atom. The N(5)-H(3) bond length is 1.02 Å. The N(5)-H(4) bond length is 1.02 Å. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one C(3), one H(5), and one H(6) atom. The N(6)-H(5) bond length is 1.02 Å. The N(6)-H(6) bond length is 1.02 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one N(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one N(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one N(6) atom. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a trigonal non-coplanar geometry to one Cu(1) and two equivalent Cu(3) atoms. In the second Cl site, Cl(2) is bonded in a distorted trigonal non-coplanar geometry to one Cu(2) and two equivalent Cu(1) atoms. In the third Cl site, Cl(3) is bonded in a water-like geometry to one Cu(2) and one Cu(3) atom. Linkers: 4 NC1=NC(=[N]=C([N]1)N)N. Metal clusters: 12 [Cu]. The MOF has largest included sphere 2.53 A, density 2.78 g/cm3, surface area 2612.51 m2/g, accessible volume 0.10 cm3/g