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).

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

{"title":"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).","authors":"Gulnaz Khojabaeva, Batirbay Torambetov, Rajesh G Gonnade, Zamira Uzakbergenova, Abdusamat Rasulov, Shakhnoza Kadirova","doi":"10.1107/S2056989025004992","DOIUrl":null,"url":null,"abstract":"In the title coordination complex, (C4H8N3S2)2[Cu(C6H4NO2)2(ClO4)2], the CuII 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.","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 Pt 7","pages":"613-617"},"PeriodicalIF":0.5000,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12230610/pdf/","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Crystallographica Section E: Crystallographic Communications","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1107/S2056989025004992","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/7/1 0:00:00","PubModel":"eCollection","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}

引用次数: 0

Abstract

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.

查看原文本刊更多论文

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

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。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

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.