fac-Acetonitriletricarbonyl(dimethylcarbamodithioato-κ2S,S′)rhenium(I): crystal structure and Hirshfeld surface analysis

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.

Keywords

• crystal structure
• rhenium
• dithiocarbamate
• carbonyl
• Hirshfeld surface analysis