Hökelek Tuncer, Aşkın Gülçin Şefiye, 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 Aug 21;73(Pt 9):1348-1352. doi: 10.1107/S2056989017011690. eCollection 2017 Sep 1.
The asymmetric unit of the title complex, [Zn(CHO)(CHNO)(HO)], contains one half of the complex mol-ecule, and the Zn cation and the water O atom lie on a twofold rotation axis. The Zn cation is coordinated by two carboxyl-ate O atoms of the two symmetry-related 2,4,6-tri-methyl-benzoate (TMB) anions and by the water O atom at distances of 2.0311 (16) and 2.076 (2) Å to form a slightly distorted trigonal-planar arrangement, while the distorted trigonal-bipyramidal coordination sphere is completed by the two pyridine N atoms of the two symmetry-related monodentate nicotinamide (NA) ligands at distances of 2.2066 (19) Å in the axial positions. In the crystal, mol-ecules are linked inter-molecular N-H⋯O and O-H⋯O hydrogen bonds with (12), (10) and (16) ring motifs, forming a double-column structure running along the -axis direction. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (58.4%), H⋯C/C⋯H (20.3%) and H⋯O/O⋯H (18.3%) inter-actions.
标题配合物[Zn(CHO)(CHNO)(HO)]的不对称单元包含半个配合物分子，锌阳离子和水分子的氧原子位于二重旋转轴上。锌阳离子由两个对称相关的2,4,6-三甲基苯甲酸（TMB）阴离子的两个羧酸根氧原子以及水分子的氧原子配位，距离分别为2.0311 (16) 和2.076 (2) Å，形成略微扭曲的三角平面排列，而扭曲的三角双锥配位球则由两个对称相关的单齿烟酰胺（NA）配体的两个吡啶氮原子在轴向位置以2.2066 (19) Å的距离完成。在晶体中，分子通过分子间的N-H⋯O和O-H⋯O氢键以（12）、（10）和（16）环模式相连，形成沿轴方向延伸的双柱结构。晶体结构的 Hirshfeld 表面分析表明，对晶体堆积最重要的贡献来自H⋯H（58.4%）、H⋯C/C⋯H（20.3%）和H⋯O/O⋯H（18.3%）相互作用。
