CuC5N2H4ICH2 crystallizes in the tetragonal I4_1/amd space group. The structure consists of sixteen 02329_fluka molecules inside a CuC5N2H4I framework. In the CuC5N2H4I framework, Cu(1) is bonded to two equivalent N(1) and two equivalent I(1) atoms to form distorted corner-sharing CuI2N2 tetrahedra. Both Cu(1)-N(1) bond lengths are 2.08 Å. Both Cu(1)-I(1) bond lengths are 2.62 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one C(3), and one N(1) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-C(3) bond length is 1.42 Å. The C(1)-N(1) bond length is 1.32 Å. In the second C site, C(2) is bonded in a water-like geometry to one C(1), one H(1), and one H(2) atom. The C(2)-H(1) bond length is 0.96 Å. The C(2)-H(2) bond length is 0.96 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(3) and two equivalent C(1) atoms. The C(3)-C(3) bond length is 1.37 Å. N(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(1), and one N(1) atom. The N(1)-N(1) bond length is 1.40 Å. There are two 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(2) atom. I(1) is bonded in an L-shaped geometry to two equivalent Cu(1) atoms. Linkers: 6 C1Cc2nnc3c4c(nnc(c24)C1)CCC3. Metal clusters: 8 [Cu]. The MOF has largest included sphere 5.57 A, density 1.93 g/cm3, surface area 2802.53 m2/g, accessible volume 0.26 cm3/g