Materials Data on Ru5C14(SO7)2 by Materials Project

Abstract

RuRu4C5S2O5(CO)9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-six formaldehyde molecules, four ruthenium molecules, and two Ru4C5S2O5 clusters. In each Ru4C5S2O5 cluster, there are four inequivalent Ru+3.20+ sites. In the first Ru+3.20+ site, Ru+3.20+ is bonded in a distorted rectangular see-saw-like geometry to two C+1.14+ and two S2- atoms. There is one shorter (1.86 Å) and one longer (1.87 Å) Ru–C bond length. There are one shorter (2.52 Å) and one longer (2.54 Å) Ru–S bond lengths. In the second Ru+3.20+ site, Ru+3.20+ is bonded in a distorted rectangular see-saw-like geometry to two C+1.14+ and two S2- atoms. There is one shorter (1.86 Å) and one longer (1.87 Å) Ru–C bond length. Both Ru–S bond lengths are 2.52 Å. In the third Ru+3.20+ site, Ru+3.20+ is bonded in a 5-coordinate geometry to two S2- atoms. Both Ru–S bond lengths are 2.50 Å. In the fourth Ru+3.20+ site, Ru+3.20+ is bonded in a 5-coordinate geometry to two S2- atoms. Both Ru–S bond lengths are 2.50 Å. There are five inequivalent C+1.14+ sites. In the first C+1.14+ site, C+1.14+ is bonded in a single-bond geometry to one Ru+3.20+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C+1.14+ site, C+1.14+ is bonded in a single-bond geometry to one Ru+3.20+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.14+ site, C+1.14+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.14+ site, C+1.14+ is bonded in a single-bond geometry to one Ru+3.20+ and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+1.14+ site, C+1.14+ is bonded in a single-bond geometry to one Ru+3.20+ and one O2- atom. The C–O bond length is 1.17 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ru+3.20+ and one O2- atom. The S–O bond length is 3.49 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ru+3.20+ and one O2- atom. The S–O bond length is 3.45 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.14+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.14+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.14+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.14+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.14+ atom.