Song Wen-Dong, Wang Hao, Ji Li-Li
College of Science, Guang Dong Ocean University, Zhanjiang 524088, People's Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2008 Mar 14;64(Pt 4):m548. doi: 10.1107/S160053680800634X.
In the title mononuclear complex, [Ni(C(8)H(7)O(2))(2)(C(5)H(5)N)(2)(H(2)O)], the Ni(II) atom is in a distorted octa-hedral arrangement, coordinated by three carboxylate O atoms from one bidentate 4-methyl-benzoate ligand and one monodentate 4-methyl-benzoate ligand, two N atoms from pyridine ligands, axially positioned, and a water mol-ecule. The equatorially positioned water mol-ecule and uncoordinated carb-oxylate O atom form an intra-molecular hydrogen bond. An inter-molecular O-H⋯O hydrogen bond between the coordinated water mol-ecule and carboxylate O atom of the 4-methyl-benzoate ligand forms infinite chains along the b axis. These chains are connected by C-H⋯π inter-actions.
在标题单核配合物[Ni(C₈H₇O₂)₂(C₅H₅N)₂(H₂O)]中，Ni(II)原子呈扭曲的八面体构型，由一个双齿4-甲基苯甲酸酯配体和一个单齿4-甲基苯甲酸酯配体的三个羧酸根O原子、两个来自吡啶配体且轴向定位的N原子以及一个水分子配位。赤道位置的水分子和未配位的羧酸根O原子形成分子内氢键。配位水分子与4-甲基苯甲酸酯配体的羧酸根O原子之间的分子间O—H⋯O氢键沿b轴形成无限链。这些链通过C—H⋯π相互作用相连。
