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水合双(烟酰胺-κ)双(2,4,6-三甲基苯甲酸根-κ)锌的晶体结构与 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of aqua-bis-(nicotinamide-κ)bis-(2,4,6-tri-methyl-benzoato-κ)zinc.

作者信息

Hökelek Tuncer, Aşkın Gülçin Şefiye, 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 Aug 21;73(Pt 9):1348-1352. doi: 10.1107/S2056989017011690. eCollection 2017 Sep 1.

Abstract

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.

摘要

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。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3985/5588578/5c21f7a4d646/e-73-01348-fig1.jpg

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