Materials Data on Re2C9S3O8 by Materials Project

Abstract

Re2CS3(CO)8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of sixteen formaldehyde molecules and one Re2CS3 cluster. In the Re2CS3 cluster, there are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded in a 2-coordinate geometry to two equivalent S2- atoms. There are one shorter (2.55 Å) and one longer (2.57 Å) Re–S bond lengths. In the second Re5+ site, Re5+ is bonded in a 2-coordinate geometry to two S2- atoms. Both Re–S bond lengths are 2.53 Å. C+1.33+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.69 Å) and one longer (1.76 Å) C–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Re5+ and one C+1.33+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Re5+ and one C+1.33+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Re5+ and one C+1.33+ atom.