Materials Data on CuH11C6NO5 by Materials Project

Abstract

CuC4NH5O5(CH3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen methane molecules and four CuC4NH5O5 clusters. In each CuC4NH5O5 cluster, Cu2+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.30 Å. There are four inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the third C site, C is bonded in a distorted trigonal planar geometry to one C, one N3-, and one O2- atom. The C–C bond length is 1.51 Å. The C–N bond length is 1.35 Å. The C–O bond length is 1.25 Å. In the fourth C site, C is bonded in a trigonal non-coplanar geometry to one C and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a trigonal planar geometry to one C and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one C atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom.