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[(Z)-N-(3-氯苯基)-O-甲基硫代氨基甲酰基-κS](三苯基膦-κP)金(I)的单斜多晶型物:晶体结构和 Hirshfeld 表面分析

A monoclinic polymorph of [(Z)-N-(3-chloro-phen-yl)-O-methyl-thio-carbamato-κS](tri-phenyl-phosphane-κP)gold(I): crystal structure and Hirshfeld surface analysis.

作者信息

Yeo Chien Ing, Tan Sang Loon, Tiekink Edward R T

机构信息

Research Centre for Crystalline Materials, Faculty of Science and Technology, Sunway University, 47500 Bandar Sunway, Selangor Darul Ehsan, Malaysia.

出版信息

Acta Crystallogr E Crystallogr Commun. 2016 Jul 7;72(Pt 8):1068-73. doi: 10.1107/S2056989016010781. eCollection 2016 Aug 1.

Abstract

The title compound, [Au(C8H7ClNOS)(C18H15P)], is a monoclinic (P21/n, Z' = 1; form β) polymorph of the previously reported triclinic form (P-1, Z' = 1; form α) [Tadbuppa & Tiekink (2010 ▸). Acta Cryst. E66, m664]. The mol-ecular structures of both forms feature an almost linear gold(I) coordination geometry [P-Au-S = 175.62 (5)° in the title polymorph], being coordinated by thiol-ate S and phosphane P atoms, a Z conformation about the C=N bond and an intra-molecular Au⋯O contact. The major conformational difference relates to the relative orientations of the residues about the Au-S bond: the P-Au-S-C torsion angles are -8.4 (7) and 106.2 (7)° in forms α and β, respectively. The mol-ecular packing of form β features centrosymmetric aggregates sustained by aryl-C-H⋯O inter-actions, which are connected into a three-dimensional network by aryl-C-H⋯π contacts. The Hirshfeld analysis of forms α and β shows many similarities with the notable exception of the influence of C-H⋯O inter-actions in form β.

摘要

标题化合物[Au(C₈H₇ClNOS)(C₁₈H₁₅P)]是先前报道的三斜晶型(P-1,Z' = 1;α型)[Tadbuppa & Tiekink (2010 ▸). Acta Cryst. E66, m664]的单斜晶型(P21/n,Z' = 1;β型)多晶型物。两种晶型的分子结构均具有近乎线性的金(I)配位几何构型[在标题多晶型物中P-Au-S = 175.62 (5)°],由硫醇盐S和膦P原子配位,C=N键周围为Z构象且存在分子内Au⋯O接触。主要的构象差异涉及Au-S键周围残基的相对取向:α型和β型中P-Au-S-C扭转角分别为-8.4 (7)°和106.2 (7)°。β型的分子堆积具有由芳基-C-H⋯O相互作用维持的中心对称聚集体,这些聚集体通过芳基-C-H⋯π接触连接成三维网络。α型和β型的 Hirshfeld 分析显示出许多相似之处,但β型中C-H⋯O相互作用的影响是明显的例外。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a33a/4971843/ba874df0a8a3/e-72-01068-fig1.jpg

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