二水双（5-甲基-1,2,4-三唑-3-羧酸根）铜（II）的晶体结构与 Hirshfeld 表面分析
Crystal structure and Hirshfeld-surface analysis of di-aqua-bis-(5-methyl-1-1,2,4-triazole-3-carboxyl-ato)copper(II).
作者信息
Petrenko Yuliia P, Vynohradov Oleksandr S, Khomenko Dmytro M, Doroshchuk Roman O, Raspertova Ilona V, Shova Sergiu, Lampeka Rostyslav D
机构信息
Department of Chemistry, Taras Shevchenko National University of Kyiv, Volodymyrska str. 64/13, 01601 Kyiv, Ukraine.
Enamine Ltd., Chervonotkatska Street 78, Kyiv 02094, Ukraine.
出版信息
Acta Crystallogr E Crystallogr Commun. 2024 Jan 1;80(Pt 1):54-57. doi: 10.1107/S2056989023010770.
The title compound, [Cu(H)(HO)] or [Cu(CHNO)(HO)], is a mononuclear octa-hedral Cu complex based on 5-methyl-1-1,2,4-triazole-3-carb-oxy-lic acid (H ). [Cu(H)(HO)] was synthesized by reaction of H with copper(II) nitrate hexa-hydrate (2:1 stoichiometric ratio) in water under ambient conditions to produce clear light-blue crystals. The central Cu atom exhibits an NO coordination environment in an elongated octa-hedral geometry provided by two bidentate H anions in the equatorial plane and two water mol-ecules in the axial positions. Hirshfeld surface analysis revealed that the most important contributions to the surface contacts are from H⋯O/O⋯H (33.1%), H⋯H (29.5%) and H⋯N/N⋯H (19.3%) inter-actions.
标题化合物[Cu(H)(HO)]或[Cu(CHNO)(HO)]是一种基于5-甲基-1H-1,2,4-三唑-3-羧酸（H）的单核八面体铜配合物。[Cu(H)(HO)]是通过在环境条件下将H与六水合硝酸铜（化学计量比为2:1）在水中反应合成的，生成澄清的浅蓝色晶体。中心铜原子在由赤道平面上的两个双齿H阴离子和轴向位置的两个水分子提供的拉长八面体几何结构中呈现出NO配位环境。 Hirshfeld表面分析表明，对表面接触最重要的贡献来自H⋯O/O⋯H（33.1%）、H⋯H（29.5%）和H⋯N/N⋯H（19.3%）相互作用。
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