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二水合双[4-(二甲基氨基)苯甲酸根合](异烟酰胺)锌(II)

Diaqua-bis[4-(dimethyl-amino)benzoato](isonicotinamide)zinc(II).

作者信息

Hökelek Tuncer, Dal Hakan, Tercan Barış, Aybirdi Ozgür, Necefoğlu Hacali

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 May 14;65(Pt 6):m651-2. doi: 10.1107/S1600536809017620.

DOI:10.1107/S1600536809017620
PMID:21583016
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2969605/
Abstract

The mol-ecule of the title Zn(II) complex, [Zn(C(9)H(10)NO(2))(2)(C(6)H(6)N(2)O)(H(2)O)(2)], contains two 4-(dimethyl-amino)benzoate (DMAB) ligands, one isonicotinamide (INA) ligand and two water mol-ecules; one of the DMAB ions acts as a bidentate ligand while the other and INA are monodentate ligands. The four O atoms in the equatorial plane around the Zn atom form a distorted square-planar arrangement, while the distorted octa-hedral coordination is completed by the N atom of the INA ligand and the O atom of the water mol-ecule in the axial positions. Intra-molecular C-H⋯O hydrogen bonding results in the formation of a six-membered ring adopting an envelope conformation. The dihedral angle between the carboxyl groups and the adjacent benzene rings are 4.87 (16) and 2.2 (2)°, while the two benzene rings are oriented at a dihedral angle of 65.13 (8)°. The dihedral angle between the benzene and pyridine rings are 11.47 (7) and 74.83 (8)°, respectively. In the crystal structure, inter-molecular O-H⋯O, O-H⋯N and N-H⋯O hydrogen bonds link the mol-ecules into a supra-molecular structure. π-π contacts between the pyridine and benzene rings and between the benzene rings [centroid-centroid distances = 3.695 (1) and 3.841 (1) Å, respectively] further stabilize the structure. Weak inter-molecular C-H⋯π inter-actions are also present.

摘要

标题锌(II)配合物[Zn(C₉H₁₀NO₂)₂(C₆H₆N₂O)(H₂O)₂]的分子包含两个4-(二甲基氨基)苯甲酸酯(DMAB)配体、一个异烟酰胺(INA)配体和两个水分子;其中一个DMAB离子作为双齿配体,而另一个DMAB离子和INA是单齿配体。锌原子周围赤道平面上的四个O原子形成扭曲的平面正方形排列,而扭曲的八面体配位由轴向位置的INA配体的N原子和水分子的O原子完成。分子内C-H⋯O氢键导致形成一个具有信封构象的六元环。羧基与相邻苯环之间的二面角分别为4.87 (16)°和2.2 (2)°,而两个苯环的二面角为65.13 (8)°。苯环和吡啶环之间的二面角分别为11.47 (7)°和74.83 (8)°。在晶体结构中,分子间的O-H⋯O、O-H⋯N和N-H⋯O氢键将分子连接成超分子结构。吡啶环和苯环之间以及苯环之间的π-π接触[质心-质心距离分别为3.695 (1) Å和3.841 (1) Å]进一步稳定了结构。还存在弱的分子间C-H⋯π相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a2df/2969605/092a0a9c9243/e-65-0m651-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a2df/2969605/092a0a9c9243/e-65-0m651-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a2df/2969605/092a0a9c9243/e-65-0m651-fig1.jpg

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