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

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<mark>Journal publication date</mark>1/02/2017
<mark>Journal</mark>Acta Crystallographica Section E: Crystallographic Communications
Issue number2
Volume73
Number of pages6
Pages (from-to)213-218
Publication StatusPublished
<mark>Original language</mark>English

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.