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[Cu(H )(μ-Cl)CuCl]·HO的合成、晶体结构及 Hirshfeld 表面分析 [H = 2-羟基-'-(丙烷-2-亚基)苯甲酰肼]

Synthesis, crystal structure and Hirshfeld surface analysis of [Cu(H )(μ-Cl)CuCl]·HO [H = 2-hy-droxy-'-(propan-2-yl-idene)benzohydrazide].

作者信息

Boulguemh Imededdine, Lehleh Asma, Beghidja Chahrazed, Beghidja Adel

机构信息

Unité de Recherche de Chimie de l'Environnement et Moléculaire Structurale (CHEMS) Université Constantine 1 - Frères Mentouri 25017 Constantine Algeria.

出版信息

Acta Crystallogr E Crystallogr Commun. 2024 Aug 20;80(Pt 9):961-966. doi: 10.1107/S2056989024007941. eCollection 2024 Sep 1.

DOI:10.1107/S2056989024007941
PMID:39267871
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11389674/
Abstract

The present study focuses on the synthesis and structural characterization of a novel dinuclear Cu complex, [tri-chlorido-copper(II)]-μ-chlorido-{bis-[2-hy-droxy-'-(propan-2-yl-idene)benzohydrazide]copper(II)} monohydrate, [CuCl(CHNO)]·HO or [Cu(H )(μ-Cl)CuCl]·HO [H = 2-hy-droxy-'-(propan-2-yl-idene)benzohydrazide]. The complex crystallizes in the monoclinic space group 2/ with one mol-ecule of water, which forms inter-actions with the ligands. The first copper ion is penta-coordinated to two benzohydrazine-derived ligands two nitro-gen and two oxygen atoms, and one bridging chloride, which is also coordinated by the second copper ion alongside three terminal chlorines in a distorted tetra-hedral geometry. The arrangement around the first copper ion exhibits a distorted geometry inter-mediate between trigonal bipyramidal and square pyramidal. In the crystal, chains are formed inter-molecular inter-actions along the axis direction, with subsequent layers constructed through hydrogen-bonding inter-actions parallel to the plane, and through slipped π-π stacking inter-actions parallel to the plane, resulting in a three-dimensional network. The inter-molecular inter-actions in the crystal structure were qu-anti-fied and analysed using Hirshfeld surface analysis. Residual electron density from disordered methanol mol-ecules in the void space could not be reasonably modelled, thus a solvent mask was applied.

摘要

本研究聚焦于一种新型双核铜配合物[三氯合铜(II)]-μ-氯-{双-[2-羟基-'-(丙烷-2-亚基)苯甲酰肼]铜(II)}一水合物,[CuCl(CHNO)]·HO或[Cu(H )(μ-Cl)CuCl]·HO [H = 2-羟基-'-(丙烷-2-亚基)苯甲酰肼]的合成与结构表征。该配合物在单斜空间群2/中结晶,含有一个水分子,该水分子与配体形成相互作用。第一个铜离子与两个苯甲酰肼衍生配体的两个氮原子、两个氧原子以及一个桥连氯原子五配位,第二个铜离子与该桥连氯原子以及三个端基氯原子以扭曲的四面体几何构型配位。第一个铜离子周围的排列呈现出介于三角双锥和四方锥之间的扭曲几何构型。在晶体中,沿着轴方向通过分子间相互作用形成链,随后通过平行于平面的氢键相互作用以及平行于平面的滑移π-π堆积相互作用构建层,从而形成三维网络。利用 Hirshfeld 表面分析对晶体结构中的分子间相互作用进行了量化和分析。由于空隙空间中无序甲醇分子的残余电子密度无法合理建模,因此应用了溶剂掩膜。

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