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首页> 外文期刊>Polyhedron: The International Journal for Inorganic and Organometallic Chemistry >Synthesis, molecular characterization by infrared spectroscopy, and crystal structure determination by X-ray powder diffractometry of [ZnCl2(TdTz)] [TdTz=2-(3,4-dichlorophenyl)imino-N-(2-thiazin-2-yl)thiazolidine]
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Synthesis, molecular characterization by infrared spectroscopy, and crystal structure determination by X-ray powder diffractometry of [ZnCl2(TdTz)] [TdTz=2-(3,4-dichlorophenyl)imino-N-(2-thiazin-2-yl)thiazolidine]

机译：[ZnCl2（TdTz）] [TdTz = 2-（3,4-二氯苯基）亚氨基-N-（2-噻嗪-2-基）的合成，红外光谱表征和X射线粉末衍射测定晶体结构噻唑烷

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摘要

The title zinc(II) complex, dichloro[2-(3,4-dichlorophenyl)imino-kappa N-N-(2-thiazin-kappa N-2-yl)thiazolidine]zinc(II), was synthesized in the form of small crystals unsuitable for structure determination by X-ray single-crystal diffractometry. It was therefore characterized firstly in the solid state by elemental analysis and infrared spectroscopy, and then its crystal structure was determined by X-ray powder diffractometry. The procedure followed to resolve the crystal structure used direct-space methods with a 'MonteCarlo/parallel tempering' search algorithm, where the starting configuration was obtained by means of infrared spectroscopy and molecular mechanics. A final refinement of the crystal structure was performed using the Rietveld method. It was found that the environment around the zinc(II) ion may e described as a distorted tetrahedral geometry, with the metallic atom coordinated to two chlorine atoms [Zn-Cl(1) = 2.158(5) angstrom; Zn-Cl(2) = 2.145(4) angstrom], one imino nitrogen [Zn-N(3) = 2.237(4) angstrom] and one thiazine nitrogen [Zn-N(1) = 2.273(5) angstrom]. In addition, we also report in this study the crystal structure of the 2-(3,4-dichlorophenyl)imino-N-(2-thiazin-2-yl)thiazolidine (TdTz) ligand determined by X-ray single-crystal diffractometry. (c) 2005 Elsevier Ltd. All rights reserved.
机译：以小分子形式合成了标题锌（II）配合物二氯[2-（3,4-二氯苯基）亚氨基-κNN-（2-噻嗪-κN-2-基）噻唑烷]锌（II）不适合通过X射线单晶衍射法确定结构的晶体。因此，首先通过元素分析和红外光谱对其进行表征，然后通过X射线粉末衍射法确定其晶体结构。遵循的程序使用“ MonteCarlo /平行回火”搜索算法使用直接空间方法解析晶体结构，其中起始构型是通过红外光谱和分子力学获得的。使用Rietveld方法对晶体结构进行了最终精制。发现锌（II）离子周围的环境可以描述为扭曲的四面体几何形状，金属原子配位于两个氯原子[Zn-Cl（1）= 2.158（5）埃; Zn-Cl（2）= 2.145（4）埃，一个亚氨基氮[Zn-N（3）= 2.237（4）埃和一个噻嗪氮[Zn-N（1）= 2.273（5）埃]。此外，我们还报告了通过X射线单晶衍射测定的2-（3,4-二氯苯基）亚氨基-N-（2-噻嗪-2-基）噻唑烷（TdTz）配体的晶体结构。 （c）2005 Elsevier Ltd.保留所有权利。

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