双（2-氨基-1,3-苯并噻唑-κN）二氯锌（II）乙醇半溶剂合物
Bis(2-amino-1,3-benzothia-zole-κN)dichloridozinc(II) ethanol hemisolvate.
作者信息
Kim Young-Inn, Kang Sung Kwon
出版信息
Acta Crystallogr Sect E Struct Rep Online. 2012 Feb 1;68(Pt 2):m178-9. doi: 10.1107/S1600536812001560. Epub 2012 Jan 21.
In the title compound, [ZnCl(2)(C(7)H(6)N(2)S)(2)]·0.5CH(3)CH(2)OH, the Zn(II) atom is coordinated by two N atoms of two 2-amino-benzothia-zole ligands and two Cl atoms within a distorted tetra-hedral geometry. The dihedral angle between the N/Zn/N and Cl/Zn/Cl planes is 86.22 (7)°. The benzothia-zole mol-ecules are almost perpendicular to each other, forming a dihedral angle of 80.20 (8)°. The mol-ecular structure is stabilized by intra-molecular N-H⋯Cl hydrogen bonds. In the crystal, inter-molecular N-H⋯Cl hydrogen bonds link the mol-ecules into a three-dimensional network. The SQUEEZE procedure in PLATON [Spek (2009 ▶). Acta Cryst. D65, 148-155] was used to model a disordered ethanol solvent mol-ecule; the calculated unit-cell data allow for the presence of half of this mol-ecule in the asymmetric unit.
在标题化合物[ZnCl₂(C₇H₆N₂S)₂]·0.5CH₃CH₂OH中，Zn(II)原子由两个2-氨基苯并噻唑配体的两个N原子和两个Cl原子配位，形成扭曲的四面体几何构型。N/Zn/N平面和Cl/Zn/Cl平面之间的二面角为86.22 (7)°。苯并噻唑分子几乎相互垂直，形成的二面角为80.20 (8)°。分子结构通过分子内N—H⋯Cl氢键得以稳定。在晶体中，分子间N—H⋯Cl氢键将分子连接成三维网络。使用PLATON [Spek (2009 ▶). Acta Cryst. D65, 148 - 155]中的SQUEEZE程序对无序的乙醇溶剂分子进行建模；计算得到的晶胞数据表明，不对称单元中存在该分子的一半。
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