一种含乙二胺和非配位苯甲酸根的铜（II）配合物的晶体结构及 Hirshfeld 表面分析
Crystal structure and Hirshfeld surface analysis of a copper(II) complex with ethyl-enedi-amine and non-coordinated benzoate.
作者信息
Qadir Adnan M, Kansiz Sevgi, Rosair Georgina M, Dege Necmi, Iskenderov Turganbay S
机构信息
Department of Chemistry, College of Science, Salahaddin University, Erbil, Iraq.
Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, 55139, Kurupelit, Samsun, Turkey.
出版信息
Acta Crystallogr E Crystallogr Commun. 2020 Jan 1;76(Pt 1):111-114. doi: 10.1107/S2056989019016669.
In the title compound, di-aqua-bis-(ethyl-enedi-amine-κ ,')copper(II) bis-(2-nitro-benzoate), Cu(CHN)(HO), two di-aqua-bis-(ethyl-enedi-amine)-copper(II) cations and four nitro-benzoate anions are present in the asymmetric unit. All four anions are 'whole-mol-ecule' disordered over two sets of sites. The major components have refined occupancies of 0.572 (13), 0.591 (9), 0.601 (9) and 0.794 (10). The Cu ions exhibit slightly distorted octa-hedral geometries. In the crystal, cations and anions are connected to each other N-H⋯O and O-H⋯O hydrogen bonds, forming a two-dimensional network parallel to (200). The inter-molecular contacts in the crystal were further analysed using Hirshfeld surface analysis, which indicates that the most significant contacts are O⋯H/H⋯O (42.9%), followed by H⋯H (35.7%), C⋯H/H⋯C (14.2%), C⋯C (2.9%), C⋯O/O⋯C (2.2%), N⋯H/H⋯N (0.9%) and N⋯O/O⋯N (0.3%).
在标题化合物二水合双（乙二胺-κ²N）铜（II）双（2-硝基苯甲酸酯），[Cu（C₂H₈N₂）（H₂O）₂]（C₇H₄NO₃）₂中，不对称单元中存在两个二水合双（乙二胺）铜（II）阳离子和四个硝基苯甲酸根阴离子。所有四个阴离子在两组位置上呈“全分子”无序。主要组分的精修占有率分别为0.572（13）、0.591（9）、0.601（9）和0.794（10）。Cu离子呈现出轻微扭曲的八面体几何构型。在晶体中，阳离子和阴离子通过N—H⋯O和O—H⋯O氢键相互连接，形成平行于（200）的二维网络。使用 Hirshfeld 表面分析对晶体中的分子间接触进行了进一步分析，结果表明最主要的接触是O⋯H/H⋯O（42.9%），其次是H⋯H（35.7%）、C⋯H/H⋯C（14.2%）、C⋯C（2.9%）、C⋯O/O⋯C（2.2%）、N⋯H/H⋯N（0.9%）和N⋯O/O⋯N（0.3%）。
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