Materials Data on CuH4C2NCl3O by Materials Project

Abstract

CNH2CuCH2OCl3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two methanimine molecules and one CuCH2OCl3 ribbon oriented in the (1, 0, 0) direction. In the CuCH2OCl3 ribbon, Cu2+ is bonded to one O2- and five Cl1- atoms to form distorted edge-sharing CuCl5O octahedra. The Cu–O bond length is 2.76 Å. There are a spread of Cu–Cl bond distances ranging from 2.17–3.11 Å. C1+ is bonded in a trigonal planar geometry to two H1+ and one O2- atom. There is one shorter (1.11 Å) and one longer (1.12 Å) C–H bond length. The C–O bond length is 1.22 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. O2- is bonded in a single-bond geometry to one Cu2+ and one C1+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.