Materials Data on CuC8(NCl2)2 by Materials Project

Abstract

CuC7N2Cl3CCl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four chloromethane molecules and four CuC7N2Cl3 clusters. In each CuC7N2Cl3 cluster, Cu2+ is bonded in a trigonal pyramidal geometry to one N3- and three Cl1- atoms. The Cu–N bond length is 2.63 Å. There are two shorter (2.14 Å) and one longer (2.28 Å) Cu–Cl bond lengths. There are five inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.47 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.48 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.54 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.68 Å. In the fifth C1+ site, C1+ is bonded in a water-like geometry to one N3- and one Cl1- atom. The C–N bond length is 1.53 Å. The C–Cl bond length is 2.21 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Cu2+ and three C1+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to four C1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cu2+ and two equivalent C1+ atoms.