双-[2-氨基-5-（乙基磺基）-1,3,4-硫-重氮-3-ium]双-（高氯酸-κO）双-（picolinato-κ 2n，O）铜（II）的合成、晶体结构和Hirshfeld表面分析

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-06-12 eCollection Date: 2025-07-01 DOI:10.1107/S2056989025004992

Gulnaz Khojabaeva, Batirbay Torambetov, Rajesh G Gonnade, Zamira Uzakbergenova, Abdusamat Rasulov, Shakhnoza Kadirova

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引用次数: 0

摘要

在配位配合物（C4H8N3S2）2[Cu(C6H4NO2)2(ClO4)2]中，CuII中心呈现扭曲的八面体几何结构，其平伏面由两个双齿picolinato配体组成，轴向由两个高氯酸盐阴离子组成，符合Jahn-Teller畸变。晶体结构通过氢键网络进一步巩固，其中包括以独特的质子化状态存在于外配位球中的硫-二唑基阳离子。Hirshfeld表面分析表明，O⋯H/H⋯O接触主导了分子间相互作用，对晶体堆积有重要贡献。

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Synthesis, crystal structure and Hirshfeld surface analysis of bis-[2-amino-5-(ethyl-sulfan-yl)-1,3,4-thia-diazol-3-ium] bis-(perchlorato-κO)bis-(picolinato-κ² N,O)copper(II).

In the title coordination complex, (C₄H₈N₃S₂)₂[Cu(C₆H₄NO₂)₂(ClO₄)₂], the Cu^II center exhibits a distorted octa-hedral geometry with an equatorial plane formed by two bidentate picolinato ligands and axial coordination from two perchlorate anions, consistent with a Jahn-Teller distortion. The crystal structure is further consolidated by a network of hydrogen bonds involving the thia-diazole-based cations, which reside in the outer coordination sphere in a unique protonated state. Hirshfeld surface analysis reveals that O⋯H/H⋯O contacts dominate the inter-molecular inter-actions, contributing significantly to the crystal packing.

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来源期刊

Acta Crystallographica Section E: Crystallographic Communications Chemistry-Chemistry (all)

CiteScore

1.90

自引率

0.00%

发文量

351

审稿时长

3 weeks

期刊介绍： Acta Crystallographica Section E: Crystallographic Communications is the IUCr''s open-access structural communications journal. It provides a fast, simple and easily accessible publication mechanism for crystal structure determinations of inorganic, metal-organic and organic compounds. The electronic submission, validation, refereeing and publication facilities of the journal ensure rapid and high-quality publication of fully validated structures. The primary article category is Research Communications; these are peer-reviewed articles describing one or more structure determinations with appropriate discussion of the science.