双-（苯并噻唑-2-硫醇-κ s）（1,10-phen-anthroline-κ 2n，N'）锌的合成及晶体结构分析

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-07-01 DOI:10.1107/S2056989025005468

Gulchekhra Abdullayeva , Batirbay Torambetov , Shakhnoza Kadirova , Shahlo Daminova

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引用次数: 0

摘要

以Zn(CH3COO)2·2H2O、1,10-菲罗啉（phenen）和2-巯基苯并噻唑（MBTH-neutral）为溶剂合成配合物[Zn(C7H4NS2)2(C12H8N2)]或[Zn(MBT)2(phen)]。单晶x射线衍射分析表明，锌原子位于不对称单元内的双轴上。在配合物中，锌原子配位两个2-巯基苯并噻唑酸盐(MBT；阴离子形式的MBTH)配体以单齿方式通过它们的硫原子，而菲罗啉作为双齿配体，螯合锌中心。进一步的结构分析，包括Hirshfeld表面和二维指纹图研究，表明存在多种分子间相互作用，特别是C-H⋯N和C-H⋯π相互作用，有助于晶体结构的内聚和堆积。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Synthesis and crystal structure analysis of bis(benzothiazole-2-thiolato-κS)(1,10-phenanthroline-κ2N,N′)zinc(II)

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Synthesis and crystal structure analysis of bis(benzothiazole-2-thiolato-κS)(1,10-phenanthroline-κ2N,N′)zinc(II)

The coordination complex [Zn(phen)(MBT)₂], which exhibits a distorted tetrahedral geometry, was synthesized. Single-crystal X-ray analysis and Hirshfeld surface analysis revealed the presence of several intermolecular C—H⋯N and C—H⋯π interactions.

The coordination complex [Zn(C₇H₄NS₂)₂(C₁₂H₈N₂)] or [Zn(MBT)₂(phen)], was synthesized using ethanol solutions of Zn(CH₃COO)₂·2H₂O, 1,10-phenanthroline (phen) and 2-mercaptobenzothiazole (MBTH-neutral). Single-crystal X-ray diffraction analysis revealed that the zinc atom resides on a crystallographic twofold axis within the asymmetric unit. In the complex, the zinc atom coordinates two 2-mercaptobenzothiazolate (MBT; anionic form of MBTH) ligands in a monodentate fashion through their sulfur atoms, while phenanthroline acts as a bidentate ligand, chelating the zinc center. Further structural analysis, including Hirshfeld surface and two-dimensional fingerprint plot studies, indicated the presence of multiple intermolecular interactions, particularly C—H⋯N and C—H⋯π interactions, contributing to the cohesion and packing of the crystal structure.

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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.