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fac-Aceto­nitrile­tricarbon­yl(di­methyl­carbamodi­thio­ato-κ(2) S,S′)rhenium(I): crystal structure and Hirshfeld surface analysis

The title compound, [Re(C(3)H(6)NS(2))(C(2)H(3)N)(CO)(3)], features an octa­hedrally coordinated Re(I) atom within a C(3)NS(2) donor set defined by three carbonyl ligands in a facial arrangement, an aceto­nitrile N atom and two S atoms derived from a symmetrically coordinating di­thio­carbamate liga...

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Autores principales: Tan, Sang Loon, Lee, See Mun, Heard, Peter J., Halcovitch, Nathan R., Tiekink, Edward R. T.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5290568/
https://www.ncbi.nlm.nih.gov/pubmed/28217345
http://dx.doi.org/10.1107/S2056989017000755
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author Tan, Sang Loon
Lee, See Mun
Heard, Peter J.
Halcovitch, Nathan R.
Tiekink, Edward R. T.
author_facet Tan, Sang Loon
Lee, See Mun
Heard, Peter J.
Halcovitch, Nathan R.
Tiekink, Edward R. T.
author_sort Tan, Sang Loon
collection PubMed
description The title compound, [Re(C(3)H(6)NS(2))(C(2)H(3)N)(CO)(3)], features an octa­hedrally coordinated Re(I) atom within a C(3)NS(2) donor set defined by three carbonyl ligands in a facial arrangement, an aceto­nitrile N atom and two S atoms derived from a symmetrically coordinating di­thio­carbamate ligand. In the crystal, di­thio­carbamate-methyl-H⋯O(carbon­yl) inter­actions lead to supra­molecular chains along [36-1]; both di­thio­carbamate S atoms participate in intra­molecular methyl-H⋯S inter­actions. Further but weaker aceto­nitrile-C—H⋯O(carbonyl) inter­actions assemble mol­ecules in the ab plane. The nature of the supra­molecular assembly was also probed by a Hirshfeld surface analysis. Despite their weak nature, the C—H⋯O contacts are predominant on the Hirshfeld surface and, indeed, on those of related [Re(CO)(3)(C(3)H(6)NS(2))L] structures.
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spelling pubmed-52905682017-02-17 fac-Aceto­nitrile­tricarbon­yl(di­methyl­carbamodi­thio­ato-κ(2) S,S′)rhenium(I): crystal structure and Hirshfeld surface analysis Tan, Sang Loon Lee, See Mun Heard, Peter J. Halcovitch, Nathan R. Tiekink, Edward R. T. Acta Crystallogr E Crystallogr Commun Research Communications The title compound, [Re(C(3)H(6)NS(2))(C(2)H(3)N)(CO)(3)], features an octa­hedrally coordinated Re(I) atom within a C(3)NS(2) donor set defined by three carbonyl ligands in a facial arrangement, an aceto­nitrile N atom and two S atoms derived from a symmetrically coordinating di­thio­carbamate ligand. In the crystal, di­thio­carbamate-methyl-H⋯O(carbon­yl) inter­actions lead to supra­molecular chains along [36-1]; both di­thio­carbamate S atoms participate in intra­molecular methyl-H⋯S inter­actions. Further but weaker aceto­nitrile-C—H⋯O(carbonyl) inter­actions assemble mol­ecules in the ab plane. The nature of the supra­molecular assembly was also probed by a Hirshfeld surface analysis. Despite their weak nature, the C—H⋯O contacts are predominant on the Hirshfeld surface and, indeed, on those of related [Re(CO)(3)(C(3)H(6)NS(2))L] structures. International Union of Crystallography 2017-01-20 /pmc/articles/PMC5290568/ /pubmed/28217345 http://dx.doi.org/10.1107/S2056989017000755 Text en © Tan et al. 2017 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Research Communications
Tan, Sang Loon
Lee, See Mun
Heard, Peter J.
Halcovitch, Nathan R.
Tiekink, Edward R. T.
fac-Aceto­nitrile­tricarbon­yl(di­methyl­carbamodi­thio­ato-κ(2) S,S′)rhenium(I): crystal structure and Hirshfeld surface analysis
title fac-Aceto­nitrile­tricarbon­yl(di­methyl­carbamodi­thio­ato-κ(2) S,S′)rhenium(I): crystal structure and Hirshfeld surface analysis
title_full fac-Aceto­nitrile­tricarbon­yl(di­methyl­carbamodi­thio­ato-κ(2) S,S′)rhenium(I): crystal structure and Hirshfeld surface analysis
title_fullStr fac-Aceto­nitrile­tricarbon­yl(di­methyl­carbamodi­thio­ato-κ(2) S,S′)rhenium(I): crystal structure and Hirshfeld surface analysis
title_full_unstemmed fac-Aceto­nitrile­tricarbon­yl(di­methyl­carbamodi­thio­ato-κ(2) S,S′)rhenium(I): crystal structure and Hirshfeld surface analysis
title_short fac-Aceto­nitrile­tricarbon­yl(di­methyl­carbamodi­thio­ato-κ(2) S,S′)rhenium(I): crystal structure and Hirshfeld surface analysis
title_sort fac-aceto­nitrile­tricarbon­yl(di­methyl­carbamodi­thio­ato-κ(2) s,s′)rhenium(i): crystal structure and hirshfeld surface analysis
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5290568/
https://www.ncbi.nlm.nih.gov/pubmed/28217345
http://dx.doi.org/10.1107/S2056989017000755
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