Materials Data on CoH8C2N4(ClO2)2 by Materials Project

Abstract

CoC2N4H8(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CoC2N4H8(O2Cl)2 clusters. Co2+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.08 Å) and two longer (2.10 Å) Co–O bond lengths. Both Co–Cl bond lengths are 2.42 Å. C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. There is one shorter (1.32 Å) and one longer (1.34 Å) C–N bond length. The C–O bond length is 1.30 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N2- site, N2- is bonded in a single-bond geometry to one C4+ atom. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one C4+ atom. Cl1- is bonded in a single-bond geometry to one Co2+ atom.