Hökelek Tuncer, Sertkaya Gizem, Ay Ezgi, Özkaya Safiye, Necefoğlu Hacali
Department of Physics, Hacettepe University, 06800 Beytepe, Ankara, Turkey.
Department of Chemistry, Kafkas University, 36100 Kars, Turkey.
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。
