Materials Data on H13RuN5(ClO)2 by Materials Project

Abstract

RuN5H13O2Cl2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules and four RuN5H13O2 clusters. In each RuN5H13O2 cluster, Ru2+ is bonded in an octahedral geometry to five N+1.80- and one O2- atom. There are a spread of Ru–N bond distances ranging from 1.75–2.14 Å. The Ru–O bond length is 1.98 Å. There are three inequivalent N+1.80- sites. In the first N+1.80- site, N+1.80- is bonded in a linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.17 Å. In the second N+1.80- site, N+1.80- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N+1.80- site, N+1.80- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are seven 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 N+1.80- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.80- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.80- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.80- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.80- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.80- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.80- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ru2+ and one H1+ atom.