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水合双(烟酰胺-κ)双(4-氨磺酰苯甲酸根-κ)铜(II)的晶体结构与 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of aqua-bis-(nicotinamide-κ)bis-(4-sulfamoylbenzoato-κ)copper(II).

作者信息

Hökelek Tuncer, Yavuz Vijdan, Dal Hakan, Necefoğlu Hacali

机构信息

Department of Physics, Hacettepe University, 06800 Beytepe, Ankara, Turkey.

Department of Chemistry, Kafkas University, 36100 Kars, Turkey.

出版信息

Acta Crystallogr E Crystallogr Commun. 2018 Jan 1;74(Pt 1):45-50. doi: 10.1107/S2056989017017765.

Abstract

In the crystal of the title complex, [Cu(CHNOS)(CHNO)(HO)], the Cu cation and the O atom of the coordinated water mol-ecule reside on a twofold rotation axis. The Cu ion is coordinated by two carboxyl-ate O atoms of the two symmetry-related 4-sulfamoylbenzoate (SB) anions and by two N atoms of the two symmetry-related nicotinamide (NA) mol-ecules at distances of 1.978 (2) and 2.025 (3) Å, respectively, forming a slightly distorted square-planar arrangement. The distorted square-pyramidal coordination environment is completed by the water O atom in the axial position at a distance of 2.147 (4) Å. In the crystal, the mol-ecules are linked O-H⋯O and N-H⋯O hydrogen bonds with (8) and (18) ring motifs, forming a three-dimensional architecture. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯O/O⋯H (42.2%), H⋯H (25.7%) and H⋯C/C⋯H (20.0%) inter-actions.

摘要

在标题配合物[Cu(CHNOS)(CHNO)(HO)]的晶体中,铜阳离子和配位水分子的O原子位于一个二重旋转轴上。铜离子由两个对称相关的4-氨磺酰苯甲酸(SB)阴离子的两个羧酸根O原子以及两个对称相关的烟酰胺(NA)分子的两个N原子配位,距离分别为1.978 (2) Å和2.025 (3) Å,形成略微扭曲的平面正方形排列。扭曲的四方锥配位环境由轴向位置距离为2.147 (4) Å的水分子O原子完成。在晶体中,分子通过O-H⋯O和N-H⋯O氢键以(8)和(18)环模式相连,形成三维结构。晶体结构的 Hirshfeld 表面分析表明,对晶体堆积最重要的贡献来自H⋯O/O⋯H(42.2%)、H⋯H(25.7%)和H⋯C/C⋯H(20.0%)相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2f1e/5778483/046205879b95/e-74-00045-fig1.jpg

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