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2,2'-(5-丁基-1,3-亚苯基)双-(1-戊基-1-苯并咪唑-3-鎓)四氯合汞(II)的结构

Structure of 2,2'-(5--butyl-1,3-phenyl-ene)bis-(1-pentyl-1-benzimidazol-3-ium) tetra-chlorido-mercurate(II).

作者信息

Rani Varsha, Singh Harkesh B, Butcher Ray J

机构信息

Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400 076, India.

Department of Chemistry, Howard University, 525 College Street NW, Washington, DC 20059, USA.

出版信息

Acta Crystallogr E Crystallogr Commun. 2017 Mar 24;73(Pt 4):560-563. doi: 10.1107/S2056989017004303. eCollection 2017 Apr 1.

Abstract

In the title salt, (CHN)[HgCl], the [CHN] cations and [HgCl] anions are linked by N-H⋯Cl hydrogen bonds. One of the two -pentyl side chains was refined as disordered over two sets of sites, with occupancies of 0.733 (18) and 0.267 (18). The geometry around the Hg atom in the [HgCl] anion is distorted tetra-hedral, with bond angles ranging from 98.16 (3) to 120.68 (3)°. In the [HgCl] anion, there are two short Hg-Cl bonds [2.4120 (9) and 2.4171 (11) Å], one inter-mediate Hg-Cl bond [2.4716 (12) Å] and one long Hg-Cl bond [2.6579 (13) Å] for the Cl atom involved in a trifurcated hydrogen bond as an acceptor, including two N-H⋯Cl⋯H-N interactions as well as one C-H⋯Cl inter-action. There are several C-H⋯Cl inter-actions, with C⋯Cl distances ranging from 3.492 (3) to 3.796 (3) Å. These link the cations and anions into a zigzag chain along the -axis direction. In addition, there are Cl⋯Cl halogen bonds, as well as π-π inter-actions, with centroid-to-centroid distances of 3.4765 (18) Å, which link one of the two benzimidazole moieties into dimeric units.

摘要

在标题盐(CHN)[HgCl]中,[CHN]阳离子和[HgCl]阴离子通过N-H⋯Cl氢键相连。两个戊基侧链中的一个在两组位置上呈无序状态,占有率分别为0.733 (18)和0.267 (18)。[HgCl]阴离子中Hg原子周围的几何构型为扭曲四面体,键角范围为98.16 (3)至120.68 (3)°。在[HgCl]阴离子中,对于作为三叉氢键受体的Cl原子,有两条短的Hg-Cl键[2.4120 (9)和2.4171 (11) Å]、一条中等长度的Hg-Cl键[2.4716 (12) Å]和一条长的Hg-Cl键[2.6579 (13) Å],包括两个N-H⋯Cl⋯H-N相互作用以及一个C-H⋯Cl相互作用。存在几种C-H⋯Cl相互作用,C⋯Cl距离范围为3.492 (3)至3.796 (3) Å。这些相互作用将阳离子和阴离子沿轴方向连接成锯齿链。此外,存在Cl⋯Cl卤键以及π-π相互作用,质心到质心距离为3.4765 (18) Å,它将两个苯并咪唑部分之一连接成二聚体单元。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fb8d/5382622/7f9afb5c475c/e-73-00560-fig1.jpg

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