Singh Udai P, Aggarwal Vaibhave
Department of Chemistry, Indian Institute of Technology Roorkee, Roorkee 247667, India.
Acta Crystallogr Sect E Struct Rep Online. 2008 Jun 19;64(Pt 7):m935-6. doi: 10.1107/S1600536808018060.
The asymmetric unit of the title complex, [Ni(C(12)H(8)N(2))(3)]NiCl(3)(C(7)H(12)N(2)S)·2CH(3)CN, consists of one anion, one-half of a cation and one acetonitrile mol-ecule. The Ni(II) atom in the Ni(phen)(3) cation (phen is 1,10-phenanthroline) lies on an inversion centre in an octa-hedral environment, whereas in the NiCl(3)(tm) anion [tm is 1-tert-butyl-imidazole-2(3H)-thione], the geometry is distorted tetra-hedral. In the crystal structure, inter-molecular C-H⋯Cl hydrogen bonds and π-π stacking inter-actions (centroid-centroid distance = 3.52 Å) lead to the formation of a three-dimensional framework. One of the methyl groups of the tert-butyl group of N-tert-butyl-2-thio-imidazole is disordered between two equally populated positions.
标题配合物[Ni(C₁₂H₈N₂)₃][NiCl₃(C₇H₁₂N₂S)]₂·2CH₃CN的不对称单元由一个阴离子、半个阳离子和一个乙腈分子组成。[Ni(phen)₃]²⁺阳离子(phen为1,10-菲咯啉)中的Ni(II)原子位于八面体环境中的一个对称中心上,而在[NiCl₃(tm)]⁻阴离子[tm为1-叔丁基-咪唑-2(3H)-硫酮]中,几何形状为扭曲的四面体。在晶体结构中,分子间的C—H⋯Cl氢键和π-π堆积相互作用(质心-质心距离 = 3.52 Å)导致形成三维框架。N-叔丁基-2-硫代咪唑叔丁基的一个甲基在两个占有率相等的位置之间无序排列。