基于 2,2′-(4H-1,2,4-三唑-3,5-二基)二乙酸二乙酯的新铜(II)配合物的合成、晶体结构和 Hirshfeld 表面分析

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-09-01 DOI:10.1107/S2056989024008259

Oleksandr S. Vynohradov , Oleksandr V. Vashchenko , Dmytro M. Khomenko , Roman O. Doroshchuk , Ilona V. Raspertova , Rostyslav D. Lampeka , Alexandru-Constantin Stoica

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引用次数: 0

摘要

报告了一种基于 2,2′-(1H-1,2,4-三唑-3,5-二基)-二乙酸乙酯的新型双核铜(II)配合物的合成和晶体结构。此外，还介绍了[Cu2(C6H5N3O4)2(H2O)4]-2H2O 的希尔斯菲尔德表面分析结果。标题化合物，双[μ-2,2′-(4H-1,2,4-三唑-3,5-二基)二乙酰氧基]双[二夸父（II）]二水合物，[Cu2(C6H5N3O4)2(H2O)4]-2H2O，是一种基于 CuII 三唑的二核八面体配合物。中心铜原子的赤道位置上有两个氮原子，1,2,4-三唑环的第 3 位和第 5 位上有两个羧酸盐取代基的两个赤道氧原子，以及两个水分子的两个轴向氧原子。另外两个溶剂水分子通过 O-H⋯N 和 O⋯H-O 氢键与标题分子相连。晶体结构由沿 a 轴方向的离散超分子链平行堆积而成。Hirshfeld 表面分析表明，H⋯O/O⋯H（53.5%）、H⋯H（28.1%）、O⋯O（6.3%）和 H⋯C/C⋯H （6.2%）相互作用对表面接触的贡献最大。所研究的晶体是围绕 [100] 旋转两圈的孪晶。

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Synthesis, crystal structure and Hirshfeld surface analysis of a new copper(II) complex based on diethyl 2,2′-(4H-1,2,4-triazole-3,5-diyl)diacetate

The synthesis and crystal structure of a new dinuclear copper(II) complex based on ethyl 2,2′-(1H-1,2,4-triazole-3,5-diyl)-diacetate is reported. Additionally, the results of a Hirshfeld surface analysis of [Cu₂(C₆H₅N₃O₄)₂(H₂O)₄]·2H₂O are described.

The title compound, bis[μ-2,2′-(4H-1,2,4-triazole-3,5-diyl)diacetato]bis[diaquacopper(II)] dihydrate, [Cu₂(C₆H₅N₃O₄)₂(H₂O)₄]·2H₂O, is a dinuclear octahedral Cu^II triazole-based complex. The central copper atoms are hexa-coordinated by two nitrogen atoms in the equatorial positions, two equatorial oxygen atoms of two carboxylate substituents in position 3 and 5 of the 1,2,4-triazole ring, and two axial oxygen atoms of two water molecules. Two additional solvent water molecules are linked to the title molecule by O—H⋯N and O⋯H—O hydrogen bonds. The crystal structure is built up from the parallel packing of discrete supramolecular chains running along the a-axis direction. Hirshfeld surface analysis suggests that the most important contributions to the surface contacts are from H⋯O/O⋯H (53.5%), H⋯H (28.1%), O⋯O (6.3%) and H⋯C/C⋯H (6.2%) interactions. The crystal studied was twinned by a twofold rotation around [100].

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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.