Materials Data on Re3C14NO16 by Materials Project

Abstract

Re3NO2(CO)14 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of fifty-six formaldehyde molecules and four Re3NO2 clusters. In each Re3NO2 cluster, there are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded in a single-bond geometry to one O2- atom. The Re–O bond length is 2.21 Å. In the second Re+3.67+ site, Re+3.67+ is bonded in a single-bond geometry to one O2- atom. The Re–O bond length is 2.20 Å. In the third Re+3.67+ site, Re+3.67+ is bonded in a single-bond geometry to one N3- atom. The Re–N bond length is 2.18 Å. N3- is bonded in a trigonal planar geometry to one Re+3.67+ and two O2- atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Re+3.67+ and one N3- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Re+3.67+ and one N3- atom.