title: fac-Aceto-nitrile-tricarbon-yl(di-methyl-carbamodi-thio-ato-κ2S,S')rhenium(I): crystal structure and Hirshfeld surface analysis.
abstract: The title compound, [Re(C3H6NS2)(C2H3N)(CO)3], features an octa-hedrally coordinated ReIatom within a C3NS2donor set defined by three carbonyl ligands in afacialarrangement, an aceto-nitrile N atom and two S atoms derived from a symmetrically coordinating di-thio-carbamate ligand. In the crystal, di-thio-carbamate-methyl-H⋯O(carbon-yl) inter-actions lead to supra-molecular chains along [36-1]; both di-thio-carbamate S atoms participate in intra-molecular methyl-H⋯S inter-actions. Further but weaker aceto-nitrile-C-H⋯O(carbonyl) inter-actions assemble mol-ecules in theabplane. The nature of the supra-molecular 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.
authors.affiliation: Research Centre for Crystalline Materials, School of Science and Technology, Sunway University, 47500 Bandar Sunway, Selangor Darul Ehsan, Malaysia.
authors.forename: Sang Loon
authors.identifier: https://orcid.org/0000-0002-5343-3382
authors.initials: SL
authors.lastname: Tan
authors.affiliation: Research Centre for Crystalline Materials, School of Science and Technology, Sunway University, 47500 Bandar Sunway, Selangor Darul Ehsan, Malaysia.
authors.forename: See Mun
authors.initials: SM
authors.lastname: Lee
authors.affiliation: Office of the Provost, Sunway University, 47500 Bandar Sunway, Selangor Darul Ehsan, Malaysia.
authors.forename: Peter J
authors.identifier: https://orcid.org/0000-0002-5135-7822
authors.initials: PJ
authors.lastname: Heard
authors.affiliation: Department of Chemistry, Lancaster University, Lancaster LA1 4YB, UK.
authors.forename: Nathan R
authors.initials: NR
authors.lastname: Halcovitch
authors.affiliation: Research Centre for Crystalline Materials, School of Science and Technology, Sunway University, 47500 Bandar Sunway, Selangor Darul Ehsan, Malaysia.
authors.forename: Edward R T
authors.identifier: https://orcid.org/0000-0003-1401-1520
authors.initials: ER
authors.lastname: Tiekink
keywords: Hirshfeld surface analysis; carbon­yl; crystal structure; di­thio­carbamate; rhenium