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二水合双(4-溴苯甲酸根-κO)双(烟酰胺-κN)铜(II)

Diaqua-bis-(4-bromo-benzoato-κO)bis-(nicotinamide-κN)copper(II).

作者信息

Necefoğlu Hacali, Ozbek Füreya Elif, Oztürk Vijdan, Tercan Barış, Hökelek Tuncer

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Jul 1;67(Pt 7):m900-1. doi: 10.1107/S1600536811021696. Epub 2011 Jun 11.

Abstract

The asymmetric unit of the title mononuclear Cu(II) complex, [Cu(C(7)H(4)BrO(2))(2)(C(6)H(6)N(2)O)(2)(H(2)O)(2)], contains one half-mol-ecule, the Cu(II) atom being located on an inversion center. The unit cell contains two nicotinamide (NA), two 4-bromo-benzoate (PBB) ligands and two coordinated water mol-ecules. The four O atoms in the equatorial plane around the Cu(II) ion form a slightly distorted square-planar arrangement, while the slightly distorted octa-hedral coordination is completed by the two N atoms of the NA ligands in the axial positions. The dihedral angle between the carboxyl-ate group and the adjacent benzene ring is 22.17 (16)°, while the pyridine ring and the benzene ring are oriented at a dihedral angle of 82.80 (6)°. In the crystal, N-H⋯O, O-H⋯O and C-H⋯O hydrogen bonds link the mol-ecules into a three-dimensional network. A weak C-H⋯π inter-action is also observed.

摘要

标题单核铜(II)配合物[Cu(C₇H₄BrO₂)₂(C₆H₆N₂O)₂(H₂O)₂]的不对称单元包含半个分子,铜(II)原子位于一个对称中心上。晶胞包含两个烟酰胺(NA)、两个4-溴苯甲酸酯(PBB)配体和两个配位水分子。围绕铜(II)离子的赤道平面上的四个O原子形成略微扭曲的平面正方形排列,而轴向位置上NA配体的两个N原子则完成了略微扭曲的八面体配位。羧酸根基团与相邻苯环之间的二面角为22.17(16)°,而吡啶环与苯环的二面角为82.80(6)°。在晶体中,N-H⋯O、O-H⋯O和C-H⋯O氢键将分子连接成三维网络。还观察到一个弱的C-H⋯π相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6b3d/3151863/028d1f79506c/e-67-0m900-fig1.jpg

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