Materials Data on H13RuC5SN2(ClO)3 by Materials Project

doi:10.17188/1676777

Title: Materials Data on H13RuC5SN2(ClO)3 by Materials Project

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Abstract

(CH3)2RuC3N2H7S(OCl)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four methane molecules and two RuC3N2H7S(OCl)3 clusters. In each RuC3N2H7S(OCl)3 cluster, Ru2+ is bonded in a distorted octahedral geometry to one N3-, one S2-, one O2-, and three Cl1- atoms. The Ru–N bond length is 1.76 Å. The Ru–S bond length is 2.33 Å. The Ru–O bond length is 2.14 Å. There are a spread of Ru–Cl bond distances ranging from 2.34–2.42 Å. There are three inequivalent C+0.40+ sites. In the first C+0.40+ site, C+0.40+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the second C+0.40+ site, C+0.40+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C+0.40+ site, C+0.40+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.10 Å. The C–O bond length ismore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1204771

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; H13RuC5SN2(ClO)3; C-Cl-H-N-O-Ru-S

OSTI Identifier:: 1676777

DOI:: https://doi.org/10.17188/1676777

Citation Formats


                    The Materials Project. Materials Data on H13RuC5SN2(ClO)3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1676777.

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                    The Materials Project. Materials Data on H13RuC5SN2(ClO)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676777

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                    The Materials Project. 2019.  
"Materials Data on H13RuC5SN2(ClO)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676777.  https://www.osti.gov/servlets/purl/1676777. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1676777,

  title        = {Materials Data on H13RuC5SN2(ClO)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(CH3)2RuC3N2H7S(OCl)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four methane molecules and two RuC3N2H7S(OCl)3 clusters. In each RuC3N2H7S(OCl)3 cluster, Ru2+ is bonded in a distorted octahedral geometry to one N3-, one S2-, one O2-, and three Cl1- atoms. The Ru–N bond length is 1.76 Å. The Ru–S bond length is 2.33 Å. The Ru–O bond length is 2.14 Å. There are a spread of Ru–Cl bond distances ranging from 2.34–2.42 Å. There are three inequivalent C+0.40+ sites. In the first C+0.40+ site, C+0.40+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the second C+0.40+ site, C+0.40+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C+0.40+ site, C+0.40+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.27 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.16 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to three C+0.40+ atoms. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. S2- is bonded in a distorted single-bond geometry to one Ru2+ and one O2- atom. The S–O bond length is 1.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru2+ and one C+0.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N3- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom.},

  doi          = {10.17188/1676777},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1676777

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