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二水合双(4-甲酰基苯甲酸根-κO(1))双(烟酰胺-κN(1))钴(II)

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

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):m1091-2. doi: 10.1107/S1600536812032205. Epub 2012 Jul 18.

Abstract

In the title complex, [Co(C(8)H(5)O(3))(2)(C(6)H(6)N(2)O)(2)(H(2)O)(2)], the Co(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 Co(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 23.91 (9)°, while the pyridine and benzene rings are oriented at a dihedral angle of 88.84 (4)°. The coordinating water mol-ecule links with the carboxyl-ate group via an intra-molecular O-H⋯O hydrogen bond. In the crystal, N-H⋯O, O-H⋯O and weak C-H⋯O hydrogen bonds link the mol-ecules into a three-dimensional supra-molecular network. π-π stacking between the parallel benzene rings of adjacent mol-ecules [centroid-centroid distance = 3.8505 (8) Å] may further stabilize the structure. A weak C-H⋯π inter-action also occurs in the crystal.

摘要

在标题配合物[Co(C₈H₅O₃)₂(C₆H₆N₂O)₂(H₂O)₂]中,Co(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。Co(II)阳离子周围赤道平面上的四个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23.91 (9)°,而吡啶环和苯环的二面角为88.84 (4)°。配位水分子通过分子内O—H⋯O氢键与羧酸根基团相连。在晶体中,N—H⋯O、O—H⋯O和弱C—H⋯O氢键将分子连接成三维超分子网络。相邻分子平行苯环之间的π-π堆积[质心-质心距离 = 3.8505 (8) Å]可能进一步稳定结构。晶体中还存在弱C—H⋯π相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e36/3414145/8df7004ac279/e-68-m1091-fig1.jpg

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