Tan Sang Loon, Lee See Mun, Heard Peter J, Halcovitch Nathan R, Tiekink Edward R T
Research Centre for Crystalline Materials, School of Science and Technology, Sunway University, 47500 Bandar Sunway, Selangor Darul Ehsan, Malaysia.
Office of the Provost, Sunway University, 47500 Bandar Sunway, Selangor Darul Ehsan, Malaysia.
Acta Crystallogr E Crystallogr Commun. 2017 Jan 20;73(Pt 2):213-218. doi: 10.1107/S2056989017000755. eCollection 2017 Feb 1.
The title compound, [Re(CHNS)(CHN)(CO)], features an octa-hedrally coordinated Re atom within a CNS donor set defined by three carbonyl ligands in a arrangement, 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 the plane. 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)(CHNS)] structures.
标题化合物[Re(CHNS)(CHN)(CO)]的中心铼（Re）原子呈八面体配位，其配位原子包括以面式排列的三个羰基配体中的碳原子、一个乙腈的氮原子以及来自一个对称配位的二硫代氨基甲酸盐配体的两个硫原子。在晶体中，二硫代氨基甲酸盐甲基-H⋯O(羰基)相互作用导致沿[36-1]方向形成超分子链；两个二硫代氨基甲酸盐硫原子均参与分子内甲基-H⋯S相互作用。此外，较弱的乙腈-C-H⋯O(羰基)相互作用在平面内组装分子。还通过 Hirshfeld 表面分析探究了超分子组装的性质。尽管C-H⋯O接触较弱，但在 Hirshfeld 表面以及相关[Re(CO)(CHNS)]结构的表面上，C-H⋯O接触占主导地位。
