Materials Data on CuH11C5NO6 by Materials Project

Abstract

CuH3(CO2)3(CH3)2NH2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four dimethylazanium molecules and one CuH3(CO2)3 framework. In the CuH3(CO2)3 framework, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.58 Å. There are two inequivalent C+0.40+ sites. In the first C+0.40+ site, C+0.40+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C+0.40+ site, C+0.40+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+0.40+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+0.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cu2+ and one C+0.40+ atom.