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(2,5-二甲基咪唑){,',',''-[卟啉-5,10,15,20-四基四(2,1-亚苯基)]四-(吡啶-3-甲酰胺)}锰(II)氯苯二溶剂合物

(2,5-Di-methyl-imidazole){,','','''-[porphyrin-5,10,15,20-tetra-yltetra-(2,1-phenyl-ene)]tetra-kis(pyridine-3-carboxamide)}manganese(II) chloro-benzene disolvate.

作者信息

Yang Jun, Zhang Cuijuan, Chu Jiaxiang

机构信息

School of Chemical Sciences University of Chinese Academy of Sciences, 101408 Beijing People's Republic of China.

出版信息

IUCrdata. 2024 Jun 4;9(Pt 6):x240497. doi: 10.1107/S2414314624004978. eCollection 2024 Jun.

Abstract

In the title compound, [Mn(CHNO)(CHN)]·2CHCl, the central Mn ion is coordinated by four pyrrole N atoms of the porphyrin core in the basal sites and one N atom of the 2,5-di-methyl-imidazole ligand in the apical site. Two chloro-benzene solvent mol-ecules are also present in the asymmetric unit. Due to the apical imidazole ligand, the Mn atom is displaced out of the 24-atom porphyrin mean plane by 0.66 Å. The average Mn-N (p = porphyrin) bond length is 2.143 (8) Å, and the axial Mn-N (Im = 2,5-di-methyl-imidazole) bond length is 2.171 (8) Å. The structure displays inter-molecular and intra-molecular N-H⋯O, N-H⋯N, C-H⋯O and C-H⋯N hydrogen bonding. The crystal studied was refined as a two-component inversion twin.

摘要

在标题化合物[Mn(CHNO)(CHN)]·2CHCl中,中心锰离子在基面由卟啉核的四个吡咯氮原子配位,在顶点由2,5-二甲基咪唑配体的一个氮原子配位。不对称单元中还存在两个氯苯溶剂分子。由于顶点的咪唑配体,锰原子偏离24原子的卟啉平均平面0.66 Å。锰-氮(p = 卟啉)平均键长为2.143(8) Å,轴向锰-氮(Im = 2,5-二甲基咪唑)键长为2.171(8) Å。该结构显示出分子间和分子内的N-H⋯O、N-H⋯N、C-H⋯O和C-H⋯N氢键。所研究的晶体作为双组分倒易孪晶进行精修。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ca1a/11223682/96f14e23be59/x-09-x240497-fig1.jpg

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