Copper(II) chemistry has always attracted interest owing to its rich coordination geometry. On the one hand, the variety of geometries that the copper(II) atom can adopt makes it a versatile metal with high applicability. On the other hand, the difficulties in controlling the copper(II) geometry may hinder its use in the design of molecules. To evaluate the use of Hirshfeld surfaces for obtaining information related to coordination geometry in copper(II) compounds, the behaviour of the surfaces generated for the copper(II) centres in different coordination environments is analysed. Structural details of four compounds were retrieved from the Cambridge Structural Database and analysed along with the crystal structure of a new compound, namely chloro‐bis(1,10‐phenanthroline)copper(II) 2‐carboxy‐4‐nitrobenzoate 4‐nitrophthalic acid dihydrate {[CuCl(C₁₂H₈N₂)₂]⁺(C₈H₄NO₆)⁻·C₈H₅NO₆·2H₂O}, here described. The obtained Hirshfeld surfaces behave differently according to the coordination environment, presenting different shapes and shape‐related parameters. Furthermore, the curvature properties and fingerprint plots can be useful for evaluating the differences that might occur in the coordination environment.

中文翻译：

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在Hirshfeld表面上不同配位环境中的铜（II）原子

铜（II）化学由于其丰富的配位几何结构一直引起人们的兴趣。一方面，铜（II）原子可以采用的各种几何形状使其成为具有高适用性的通用金属。另一方面，控制铜（II）几何形状的困难可能会阻碍其在分子设计中的使用。为了评估使用Hirshfeld表面获得与铜（II）化合物配位几何相关的信息，分析了在不同配位环境中为铜（II）中心生成的表面的行为。从剑桥结构数据库中检索了四种化合物的结构细节，并与新化合物的晶体结构进行了分析，即氯-双（1,10-菲咯啉）铜（II）-2-羧基-4-硝基苯甲酸酯4-硝基邻苯二甲酸二水合物{[CuCl（C₁₂ H ₈ N ₂）₂ ] ⁺（C ₈ H ₄ NO ₆）^- ·C ₈ H ₅ NO ₆ ·2H ₂ O}，在此进行说明。所获得的Hirshfeld曲面根据配合环境而表现不同，呈现出不同的形状和与形状相关的参数。此外，曲率属性和指纹图可用于评估在协调环境中可能出现的差异。