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二氯-[2-(3-环戊基-1,2,4-三唑-5-基-κ)吡啶-κ]钯(II)二甲基甲酰胺单溶剂合物的晶体结构和 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of di-chlorido-[2-(3-cyclo-pentyl-1,2,4-triazol-5-yl-κ )pyridine-κ]palladium(II) di-methyl-formamide monosolvate.

作者信息

Dyakonenko Viktoriya V, Khomenko Dmytro M, Doroshchuk Roman O, Ivanova Ganna V, Lampeka Rostyslav D

机构信息

SSI "Institute for Single Crystals" of National Academy of Sciences of Ukraine, Nauki Ave 60, Kharkiv 61001, Ukraine.

V I Vernadskii Institute of General and Inorganic Chemistry of National, Academy of Sciences of Ukraine, Prospect Palladina 32/34 03680 Kyiv Ukraine.

出版信息

Acta Crystallogr E Crystallogr Commun. 2024 Aug 16;80(Pt 9):956-960. doi: 10.1107/S2056989024007801. eCollection 2024 Sep 1.

Abstract

This study presents the synthesis, characterization and Hirshfeld surface analysis of the title mononuclear complex, [PdCl(CHN)]·CHNO. The compound crystalizes in the 2/ space group of the monoclinic system. The asymmetric unit contains one neutral complex Pd(H )Cl [H is 2-(3-cyclo-pentyl-1,2,4-triazol-5-yl)pyridine] and one mol-ecule of DMF as a solvate. The Pd atom has a square-planar coordination. In the crystal, mol-ecules are linked by inter-molecular N-H⋯O and C-H⋯N hydrogen bonds, forming layers parallel to the plane. A Hirshfeld surface analysis showed that the H⋯H contacts dominate the crystal packing with a contribution of 41.4%. The contribution of the N⋯H/H⋯N and H⋯O/O⋯H inter-actions is somewhat smaller, amounting to 12.4% and 5%, respectively.

摘要

本研究介绍了标题单核配合物[PdCl(CHN)]·CHNO的合成、表征及 Hirshfeld 表面分析。该化合物结晶于单斜晶系的 2/ 空间群。不对称单元包含一个中性配合物 Pd(H )Cl [H 为 2-(3-环戊基-1,2,4-三唑-5-基)吡啶]和一个作为溶剂化物的 DMF 分子。Pd 原子具有平面正方形配位。在晶体中,分子通过分子间 N-H⋯O 和 C-H⋯N 氢键相连,形成平行于 平面的层。Hirshfeld 表面分析表明,H⋯H 接触在晶体堆积中占主导,贡献为 41.4%。N⋯H/H⋯N 和 H⋯O/O⋯H 相互作用的贡献稍小,分别为 12.4%和 5%。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7a66/11389673/cd6edc0898ac/e-80-00956-fig1.jpg

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