Materials Data on CoC8(NCl2)2 by Materials Project

Abstract

CoCCl4(C)2C2NC3N crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 1-azabicyclo(1.1.0)butane molecules, four ch3nc molecules, eight methane molecules, and four CoCCl4 clusters. In each CoCCl4 cluster, Co2+ is bonded in a 3-coordinate geometry to one C1+ and two Cl1- atoms. The Co–C bond length is 1.72 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Co–Cl bond lengths. C1+ is bonded in a trigonal planar geometry to one Co2+ and two equivalent Cl1- atoms. Both C–Cl bond lengths are 1.69 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom.