fac-Acetonitriletricarbonyl(dimethylcarbamodithioato-κ2 S,S′)rhenium(I):crystal structure and Hirshfeld surface analysis

Tan, Sang Loon and Lee, See Mun and Heard, Peter J. and Halcovitch, Nathan R. and Tiekink, Edward R T (2017) fac-Acetonitriletricarbonyl(dimethylcarbamodithioato-κ2 S,S′)rhenium(I):crystal structure and Hirshfeld surface analysis. Acta Crystallographica Section E: Crystallographic Communications, 73 (2). pp. 213-218.

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Abstract

The title compound, [Re(C3H6NS2)(C2H3N)(CO)3], features an octahedrally coordinated ReI atom within a C3NS2 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(C3H6NS2)L] structures.

Item Type:
Journal Article
Journal or Publication Title:
Acta Crystallographica Section E: Crystallographic Communications
Uncontrolled Keywords:
/dk/atira/pure/subjectarea/asjc/1600
Subjects:
ID Code:
84834
Deposited By:
Deposited On:
23 Feb 2017 10:36
Refereed?:
Yes
Published?:
Published
Last Modified:
01 Jul 2020 03:32