二水合双（异烟酰胺-κ）双（2,4,6-三甲基苯甲酸根-κ）镍（II）的晶体结构与 Hirshfeld 表面分析
Crystal structure and Hirshfeld surface analysis of di-aqua-bis-(isonicotinamide-κ)bis-(2,4,6-tri-methyl-benzoato-κ)nickel(II) dihydrate.
作者信息
Hökelek Tuncer, Sertkaya Gizem, Ay Ezgi, Özkaya Safiye, Necefoğlu Hacali
机构信息
Department of Physics, Hacettepe University, 06800 Beytepe, Ankara, Turkey.
Department of Chemistry, Kafkas University, 36100 Kars, Turkey.
出版信息
Acta Crystallogr E Crystallogr Commun. 2017 Jul 21;73(Pt 8):1237-1241. doi: 10.1107/S205698901701060X. eCollection 2017 Jul 1.
In the title Ni complex, [Ni(CHO)(CHNO)(HO)]·2HO, the divalent Ni ion occupies a crystallographically imposed centre of symmetry and is coordinated by two O atoms from the carboxyl-ate groups of two 2,4,6-tri-methyl-benzoate (TMB) ligands [Ni-O = 2.0438 (12) Å], two N atoms from the pyridyl groups of two isonicotinamide (INA) ligands [Ni-N = 2.1506 (15) Å] and two water mol-ecules [Ni-O = 2.0438 (12) Å] in a slightly distorted octa-hedral geometry. The coordinating water mol-ecules are hydrogen bonded to the non-coordinating carboxyl-ate O atom of the TMB ligand [O⋯O = 2.593 (3) Å], enclosing an (6) hydrogen-bonding motif. Two solvent water mol-ecules are also present in the formula unit. In the crystal, a network of inter-molecular N-H⋯O and O-H⋯O hydrogen bonds link the complexes into a three-dimensional array. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯H (59.8%), O⋯H/H⋯O (20.2%) and C⋯H/H⋯C (13.7%) inter-actions.
在标题镍配合物[Ni(CHO)(CHNO)(HO)]·2HO中，二价镍离子占据一个晶体学上规定的对称中心，由两个2,4,6-三甲基苯甲酸酯（TMB）配体的羧酸根基团中的两个氧原子[Ni - O = 2.0438 (12) Å]、两个异烟酰胺（INA）配体的吡啶基团中的两个氮原子[Ni - N = 2.1506 (15) Å]以及两个水分子[Ni - O = 2.0438 (12) Å]配位，形成略微扭曲的八面体几何构型。配位水分子与TMB配体的非配位羧酸根氧原子形成氢键[O⋯O = 2.593 (3) Å]，构成一个(6)氢键基序。分子式单元中还存在两个溶剂水分子。在晶体中，分子间的N - H⋯O和O - H⋯O氢键网络将配合物连接成三维阵列。 Hirshfeld表面分析表明，晶体堆积中最重要的贡献来自H⋯H（59.8%）、O⋯H/H⋯O（20.2%）和C⋯H/H⋯C（13.7%）相互作用。
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