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二氯合钴（II）酸 -2,5-二甲基哌嗪 -1,4-二铵的晶体结构与 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of -2,5-di-methyl-piperazine-1,4-diium tetra-chlorido-cobaltate(II).

作者信息

Landolsi Meriem, Abid Sonia

机构信息

Université de Carthage, Faculté des Sciences de Bizerte, LR13ES08, Laboratoire de Chimie des Matériaux, 7021, Zarzouna Bizerte, Tunisia.

出版信息

Acta Crystallogr E Crystallogr Commun. 2021 Mar 26;77(Pt 4):424-427. doi: 10.1107/S2056989021002954. eCollection 2021 Apr 1.

DOI:10.1107/S2056989021002954
PMID:33936770
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8025852/
Abstract

In the title mol-ecular salt, (CHN)[CoCl], the complete dication is generated by crystallographic inversion symmetry and the piperazine ring adopts a chair conformation with the pendant methyl groups in equatorial orientations. The complete dianion is generated by crystallographic twofold symmetry. In the crystal, the (CHN) and [CoCl] ions are linked by N-H⋯Cl and C-H⋯Cl hydrogen bonds, thereby forming a two-dimensional supra-molecular network. The Hirshfeld surface analysis and fingerprint plots reveal that the largest contributions to the crystal stability come from H⋯Cl/Cl⋯H (68.4%) and H⋯H (27.4%) contacts.

摘要

在标题分子盐(CHN)[CoCl]中，完整的二价阳离子由晶体学反演对称性产生，哌嗪环呈椅式构象，侧链甲基处于赤道取向。完整的二价阴离子由晶体学二重对称性产生。在晶体中，(CHN)和[CoCl]离子通过N-H⋯Cl和C-H⋯Cl氢键相连，从而形成二维超分子网络。 Hirshfeld表面分析和指纹图谱表明，对晶体稳定性贡献最大的是H⋯Cl/Cl⋯H(68.4%)和H⋯H(27.4%)接触。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/be32/8025852/3e64ee4c291b/e-77-00424-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/be32/8025852/e1f3a23a5fd0/e-77-00424-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/be32/8025852/ad4528faac48/e-77-00424-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/be32/8025852/af1d5266edcc/e-77-00424-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/be32/8025852/3e64ee4c291b/e-77-00424-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/be32/8025852/e1f3a23a5fd0/e-77-00424-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/be32/8025852/ad4528faac48/e-77-00424-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/be32/8025852/af1d5266edcc/e-77-00424-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/be32/8025852/3e64ee4c291b/e-77-00424-fig4.jpg

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