The neutral Cu(II) complex [Cu(O,N-Q)₂(N-4-MePy)₂] (1) harvested from 8-hydroxy quinoline (8HQ) and 4-methyl pyridine (4-MePy) has been synthesized and structurally characterized. Single-crystal X-ray diffraction analysis reveals that 1 exhibits slightly distorted octahedral geometry and O–H···O hydrogen bonds link the asymmetric units forming an infinite chain geometry of C(6) graph-set-motif along with significant C–H···π and π···π stacking interactions revealing an interesting supramolecular packing assembly. A study of d_norm, shape index (S), curvedness (C) based Hirshfeld surfaces (HSs) and two-dimensional fingerprint (FP) plots at the molecular and atomic level quantify significant intermolecular contacts experienced by the neutral copper complex and the nature of ligand coordination to the metal centre. From molecular HS analysis and 2D FP plots, it was observed that C···H/H···C (33.9%) and H···H interactions (55.1%) have the major contribution compared to overall non-covalent interactions. The contribution of O···H/H···O (4.3%) and C···C (3.8%) contacts are minimum, but these interactions play vital role in the direction and organization of crystal packing.

Graphic Abstract

This manuscript outlines the impact of weak intermolecular interactions found in metal-based supramolecular assemblies.

中文翻译：

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基于 8-羟基喹啉-吡啶二元配体系统的铜 (II) 配合物中弱相互作用指导的超分子性质：晶体结构和 Hirshfeld 表面分析

从 8-羟基喹啉 ( 8HQ ) 和 4-甲基吡啶 ( 4-MePy ) 中获得的中性 Cu(II) 配合物[Cu(O,NQ) ₂ (N-4-MePy) ₂ ] ( 1 ) 已被合成并结构特征。单晶 X 射线衍射分析表明1表现出轻微扭曲的八面体几何形状和 O–H ... O 氢键连接不对称单元，形成 C(6) 图形集基序的无限链几何结构以及显着的 C– H … π 和 π … π 堆积相互作用揭示了一个有趣的超分子堆积组装。d_范数研究、形状指数 (S)、弯曲度 (C) 基于 Hirshfeld 表面 (HS) 和分子和原子水平的二维指纹 (FP) 图量化了中性铜络合物经历的显着分子间接触以及配体与金属中心。从分子 HS 分析和 2D FP 图可以看出，与整体非共价相互作用相比，C ... H/H ... C (33.9%) 和 H ... H 相互作用 (55.1%) 具有主要贡献. O ... H/H ... O (4.3%) 和 C ... C (3.8%) 接触的贡献最小，但这些相互作用对晶体堆积的方向和组织起着至关重要的作用。

图形摘要

这份手稿概述了在基于金属的超分子组装中发现的弱分子间相互作用的影响。