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二水合双(4-甲酰基苯甲酸根-κO(1))双(烟酰胺-κN(1))锌

Diaqua-bis-(4-formyl-benzoato-κO(1))bis-(nicotinamide-κN(1))zinc.

作者信息

Sertçelik Mustafa, Caylak Delibaş Nagihan, Necefoğlu Hacali, Hökelek Tuncer

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Aug 1;68(Pt 8):m1127-8. doi: 10.1107/S160053681203320X. Epub 2012 Jul 28.

Abstract

In the title complex, [Zn(C(8)H(5)O(3))(2)(C(6)H(6)N(2)O)(2)(H(2)O)(2)], the Zn(II) cation is located on an inversion center and is coordinated by two 4-formyl-benzoate (FB) anions, two nicotinamide (NA) ligands and two water mol-ecules. The four O atoms in the equatorial plane around the Zn(II) cation 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 24.13 (8)°, while the pyridine ring and the benzene ring are oriented at a dihedral angle of 88.52 (4)°. The coordinating water mol-ecule links with the carboxyl-ate group via an O-H⋯O hydrogen bond. In the crystal, N-H⋯O and O-H⋯O hydrogen bonds, and a weak C-H⋯π inter-action link the mol-ecules into a two-dimensional network parallel to (010). These networks are linked via C-H⋯O and π-π inter-actions between inversion-related benzene rings [centroid-centroid distance = 3.8483 (7) Å], forming a three-dimensional supra-molecular structure.

摘要

在标题配合物[Zn(C₈H₅O₃)₂(C₆H₆N₂O)₂(H₂O)₂]中,Zn(II)阳离子位于一个对称中心上,由两个4-甲酰基苯甲酸根(FB)阴离子、两个烟酰胺(NA)配体和两个水分子配位。围绕Zn(II)阳离子的赤道平面上的四个O原子形成了略微扭曲的平面正方形排列,而轴向位置上的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24.13 (8)°,而吡啶环和苯环的二面角为88.52 (4)°。配位水分子通过O—H⋯O氢键与羧酸根基团相连。在晶体中,N—H⋯O和O—H⋯O氢键以及一个弱的C—H⋯π相互作用将分子连接成一个平行于(010)的二维网络。这些网络通过反转相关苯环之间的C—H⋯O和π—π相互作用[质心-质心距离 = 3.8483 (7) Å]相连,形成三维超分子结构。

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