CuC3NH6I is Indium-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight CuC3NH6I clusters. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted single-bond geometry to one N(1), one I(1), and two equivalent I(2) atoms. The Cu(1)-N(1) bond length is 2.13 Å. The Cu(1)-I(1) bond length is 2.70 Å. Both Cu(1)-I(2) bond lengths are 2.69 Å. In the second Cu site, Cu(2) is bonded in a distorted single-bond geometry to one N(2), one I(2), and two equivalent I(1) atoms. The Cu(2)-N(2) bond length is 2.10 Å. The Cu(2)-I(2) bond length is 2.66 Å. Both Cu(2)-I(1) bond lengths are 2.68 Å. There are four inequivalent C sites. In the first C site, C(2) is bonded in a distorted trigonal non-coplanar geometry to one N(1) and two equivalent H(5,6) atoms. The C(2)-N(1) bond length is 1.49 Å. Both C(2)-H(5,6) bond lengths are 0.97 Å. In the second C site, C(1) is bonded in a distorted trigonal non-coplanar geometry to one N(2) and two equivalent H(3,4) atoms. The C(1)-N(2) bond length is 1.48 Å. Both C(1)-H(3,4) bond lengths are 0.97 Å. In the third C site, C(3) is bonded in a distorted trigonal non-coplanar geometry to one N(1) and two equivalent H(1) atoms. The C(3)-N(1) bond length is 1.48 Å. Both C(3)-H(1) bond lengths are 0.97 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(2) atoms. The C(4)-N(2) bond length is 1.49 Å. Both C(4)-H(2) bond lengths are 0.97 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded in a tetrahedral geometry to one Cu(2), one C(4), and two equivalent C(1) atoms. In the second N site, N(1) is bonded in a tetrahedral geometry to one Cu(1), one C(3), and two equivalent C(2) atoms. There are four 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(4) atom. In the third H site, H(5,6) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(3,4) is bonded in a single-bond geometry to one C(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Cu(1) and two equivalent Cu(2) atoms. In the second I site, I(2) is bonded in a 3-coordinate geometry to one Cu(2) and two equivalent Cu(1) atoms. Linkers: 16 C1CN2CCN1CC2. Metal clusters: 7 I[Cu]12[Cu]3[Cu]1[Cu]32(I)(I)I ,1 I[Cu]12(I)[Cu]3[Cu]1[Cu]32(I)I. The MOF has largest included sphere 5.93 A, density 1.95 g/cm3, surface area 2599.06 m2/g, accessible volume 0.32 cm3/g