Vynohradov Oleksandr S, Dovzhik Artur, Pavlenko Vadim A, Naumova Dina D, Golenya Irina A, Shova Sergiu
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.
Acta Crystallogr E Crystallogr Commun. 2022 Mar 24;78(Pt 4):433-438. doi: 10.1107/S2056989022002894. eCollection 2022 Apr 1.
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.
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。
