Final published version
Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - fac-Acetonitriletricarbonyl(dimethylcarbamodithioato-κ2 S,S′)rhenium(I)
T2 - crystal structure and Hirshfeld surface analysis
AU - Tan, Sang Loon
AU - Lee, See Mun
AU - Heard, Peter J.
AU - Halcovitch, Nathan R.
AU - Tiekink, Edward R T
PY - 2017/2/1
Y1 - 2017/2/1
N2 - 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.
AB - 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.
KW - crystal structure
KW - rhenium
KW - dithiocarbamate
KW - carbonyl
KW - Hirschfeld surface analysis
U2 - 10.1107/S2056989017000755
DO - 10.1107/S2056989017000755
M3 - Journal article
C2 - 28217345
VL - 73
SP - 213
EP - 218
JO - Acta Crystallographica Section E: Crystallographic Communications
JF - Acta Crystallographica Section E: Crystallographic Communications
IS - 2
ER -