Tan Yi Jiun, Yeo Chien Ing, Halcovitch Nathan R, Jotani Mukesh M, Tiekink Edward R T
Research Centre for Crystalline Materials, School of Science and Technology, Sunway University, 47500 Bandar Sunway, Selangor Darul Ehsan, Malaysia.
Department of Chemistry, Lancaster University, Lancaster LA1 4YB, United Kingdom.
Acta Crystallogr E Crystallogr Commun. 2017 Apr 18;73(Pt 5):720-725. doi: 10.1107/S2056989017005382. eCollection 2017 May 1.
The title trinuclear compound, [Cu(CHNS)Cl(CHP)], has the di-thio-carbamate ligand symmetrically chelating one Cu atom and each of the S atoms bridging to another Cu atom. Both chloride ligands are bridging, one being μ- and the other μ-bridging. Each EtP ligand occupies a terminal position. Two of the Cu atoms exist within ClPS donor sets and the third is based on a ClPS donor set, with each coordination geometry based on a distorted tetra-hedron. The constituents defining the core of the mol-ecule, CuClS, occupy seven corners of a distorted cube. In the crystal, linear supra-molecular chains along the axis are formed phosphane-methyl-ene-C-H⋯Cl and pyrrolidine-methyl-ene-C-H⋯π(chelate) inter-actions, and these chains pack without directional inter-actions between them. An analysis of the Hirshfeld surface points to the predominance of H atoms at the surface, contributing 86.6% to the surface, and also highlights the presence of C-H⋯π(chelate) inter-actions.
标题三核化合物[Cu(CHNS)Cl(CHP)]中，二硫代氨基甲酸盐配体对称螯合一个铜原子，且每个硫原子桥连至另一个铜原子。两个氯配体均为桥连，一个是μ-桥连，另一个是μ-桥连。每个EtP配体占据末端位置。其中两个铜原子存在于ClPS供体集合中，第三个基于ClPS供体集合，每个配位几何结构基于扭曲的四面体。构成分子核心的CuClS占据了一个扭曲立方体的七个角。在晶体中，沿着轴形成了线性超分子链，通过膦亚甲基-C-H⋯Cl和吡咯烷亚甲基-C-H⋯π(螯合物)相互作用，并且这些链堆积时彼此之间没有定向相互作用。对Hirshfeld表面的分析表明，表面上H原子占主导地位，对表面的贡献为86.6%，同时也突出了C-H⋯π(螯合物)相互作用的存在。
