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二水合四水双[4-(4H-1,2,4-三唑-4-基)苯甲酸根-κN]铜(II)

Tetra-aqua-bis-[4-(4H-1,2,4-triazol-4-yl)benzoato-κN]copper(II) dihydrate.

作者信息

Xu Shuzhi, Shao Wenxin, Yu Miao, Gong Guihua

机构信息

Jilin Business and Technology College, Changchun 130062, People's Republic of China.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Jun 1;67(Pt 6):m777. doi: 10.1107/S1600536811018356. Epub 2011 May 20.

Abstract

In the title compound, [Cu(C(9)H(6)N(3)O(2))(2)(H(2)O)(4)]·2H(2)O, the Cu(II) atom lies on an inversion center and is six-coordinated by two N atoms from two 4-(1,2,4-triazol-4-yl)benzoate ligands and four water mol-ecules in a distorted octa-hedral geometry. In the crystal, inter-molecular O-H⋯O hydrogen bonds lead to a three-dimensional supra-molecular network. Intra-molecular O-H⋯N hydrogen bonds and π-π inter-actions between the benzene rings and between the benzene and triazole rings [centroid-centroid distances = 3.657 (1) and 3.752 (1) Å] are observed.

摘要

在标题化合物[Cu(C₉H₆N₃O₂)₂(H₂O)₄]·2H₂O中,Cu(II)原子位于一个对称中心上,由来自两个4-(1,2,4-三唑-4-基)苯甲酸酯配体的两个N原子和四个水分子以扭曲的八面体几何构型进行六配位。在晶体中,分子间的O—H⋯O氢键导致形成三维超分子网络。观察到分子内的O—H⋯N氢键以及苯环之间、苯环与三唑环之间的π-π相互作用[质心-质心距离 = 3.657 (1) 和3.752 (1) Å]。

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