Wang Bin, Wan Rong, Yin Li-He, Han Feng, Wang Jin-Tang
Department of Applied Chemistry, College of Science, Nanjing University of Technology, No. 5 Xinmofan Road, Nanjing 210009, People's Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2008 Apr 23;64(Pt 5):m692-3. doi: 10.1107/S160053680801057X.
In the mol-ecule of the title compound, [ZnCl(2)(C(9)H(9)N(3)S)(2)], the Zn(II) atom is four-coordinated by two N atoms from two 5-m-tolyl-1,3,4-thia-diazol-2-ylamine ligands and two Cl anions in a distorted tetra-hedral geometry. Intra-molecular N-H⋯N, N-H⋯Cl and C-H⋯S hydrogen bonds result in the formation of one planar and one non-planar five-membered, one non-planar six-membered and one non-planar seven-membered ring. The six- and seven-membered rings have twist conformations, while the non-planar five-membered ring adopts an envelope conformation with the S atom displaced by 0.541 (3) Å from the plane of the other ring atoms. The planar five-membered ring is oriented at dihedral angles of 1.74 (3) and 1.08 (3)°, respectively, with respect to the adjacent aromatic and thia-diazole rings. In the crystal structure, inter-molecular N-H⋯Cl hydrogen bonds link the mol-ecules into a three-dimensional network.
在标题化合物[ZnCl₂(C₉H₉N₃S)₂]的分子中,Zn(II)原子由两个5-间甲苯基-1,3,4-噻二唑-2-基胺配体的两个N原子和两个Cl⁻阴离子以扭曲的四面体几何构型进行四配位。分子内的N—H⋯N、N—H⋯Cl和C—H⋯S氢键导致形成一个平面和一个非平面的五元环、一个非平面的六元环和一个非平面的七元环。六元环和七元环具有扭曲构象,而非平面的五元环采用信封式构象,其中S原子相对于其他环原子的平面位移了0.541(3) Å。平面五元环相对于相邻的芳环和噻二唑环分别以1.74(3)°和1.08(3)°的二面角取向。在晶体结构中,分子间的N—H⋯Cl氢键将分子连接成三维网络。