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-聚[[四-(3,5-二甲基-1-吡唑-κ)铜(II)]-μ-硫酸根-κ:']:一种铜配位聚合物的晶体结构和 Hirshfeld 表面分析

-Poly[[tetra-kis-(3,5-dimethyl-1-pyrazole-κ )copper(II)]-μ-sulfato-κ :']: crystal structure and Hirshfeld surface analysis of a Cu coordination polymer.

作者信息

Vynohradov Oleksandr S, Dovzhik Artur, Pavlenko Vadim A, Naumova Dina D, Golenya Irina A, Shova Sergiu

机构信息

Department of Chemistry, Taras Shevchenko National University of Kyiv, Volodymyrska str. 64/13, 01601 Kyiv, Ukraine.

"Poni Petru" Institute of Macromolecular Chemistry, Aleea Gr. Ghica, Voda 41A, 700487 Iasi, Romania.

出版信息

Acta Crystallogr E Crystallogr Commun. 2022 Mar 24;78(Pt 4):433-438. doi: 10.1107/S2056989022002894. eCollection 2022 Apr 1.

Abstract

The title coordination polymer, [Cu(SO)(CHN)] , was synthesized using a one-pot reaction of copper powder, anhydrous copper(II) sulfate and 3,5-dimethyl-1-pyrazole (Hdmpz) in aceto-nitrile under ambient conditions. The asymmetric unit can be described as a chain consisting of four [Cu(SO)(Hdmpz)] formula units that are connected to each other by a μ-sulfato-bridged ligand. The octa-hedral coordination geometry (ON) of all copper atoms is realized by coordination of four pyrazole ligands and two sulfate ligands. Four pyridine-like N atoms of the pyrazole ligands occupy the equatorial positions, while two oxygen atoms of two sulfate ligands are in axial positions. As a result of the sulfate ligand rotation, there is a pairwise alternation of terminal O atoms (which are not involved in coordination to the copper atom) of the SO tetra-hedra. The Cu⋯Cu distances within one asymmetric unit are in the range 7.0842 (12)-7.1554 (12) Å. The crystal structure is built up from polymeric chains packed in a parallel manner along the -axis direction. Hirshfeld surface analysis suggests that the most important contributions to the surface contacts are from H⋯H (74.7%), H⋯O/O⋯H (14.8%) and H⋯C/C⋯H (8.2%) inter-actions.

摘要

标题配合物[Cu(SO)(CHN)] 是在环境条件下,通过铜粉、无水硫酸铜和3,5-二甲基-1-吡唑(Hdmpz)在乙腈中的一锅法反应合成的。不对称单元可描述为由四个[Cu(SO)(Hdmpz)]化学式单元组成的链,这些单元通过一个μ-硫酸根桥连配体相互连接。所有铜原子的八面体配位几何构型(ON)是通过四个吡唑配体和两个硫酸根配体的配位实现的。吡唑配体的四个吡啶样N原子占据赤道位置,而两个硫酸根配体的两个氧原子处于轴向位置。由于硫酸根配体的旋转,SO四面体的末端O原子(不参与与铜原子配位)存在成对交替。一个不对称单元内的Cu⋯Cu距离在7.0842 (12)-7.1554 (12) Å范围内。晶体结构由沿 -轴方向平行堆积的聚合物链构成。 Hirshfeld表面分析表明,对表面接触贡献最大的是H⋯H(74.7%)、H⋯O/O⋯H(14.8%)和H⋯C/C⋯H(8.2%)相互作用。

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