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[1,8 - 双(2 - 氨甲酰基乙基)- 5,5,7,12,12,14 - 六甲基 - 1,4,8,11 - 四氮杂环十四烷]二乙酸铜(II)四水合物:晶体结构与 Hirshfeld 表面分析

[-1,8-Bis(2-carbamoyleth-yl)-5,5,7,12,12,14-hexa-methyl-1,4,8,11-tetra-aza-cyclo-tetra-deca-ne]copper(II) di-acetate tetra-hydrate: crystal structure and Hirshfeld surface analysis.

作者信息

Yasmin Sabina, Rabi Saswata, Chakraborty Avijit, Kwong Huey Chong, Tiekink Edward R T, Roy Tapashi Ghosh

机构信息

Department of Chemistry, University of Chittagong, Faculty of Science, Chattogarm-4331, Bangladesh.

Department of Chemistry, Chittagong University of Engineering & Technology, Faculty of Engineering & Technology, Chattogarm-4349, Bangladesh.

出版信息

Acta Crystallogr E Crystallogr Commun. 2021 Nov 23;77(Pt 12):1316-1322. doi: 10.1107/S2056989021012184. eCollection 2021 Dec 1.

Abstract

The title Cu macrocyclic complex salt tetra-hydrate, Cu(CHNO)·4HO, sees the metal atom located on a centre of inversion and coordinated within a 4 + 2 (NO) tetra-gonally distorted coordination geometry; the N atoms are derived from the macrocycle and the O atoms from weakly associated [3.2048 (15) Å] acetate anions. Further stability to the three-ion aggregate is provided by intra-molecular amine-N-H⋯O(carboxyl-ate) hydrogen bonds. Hydrogen bonding is also prominent in the mol-ecular packing with amide-N-H⋯O(amide) inter-actions, leading to eight-membered {⋯HNCO} synthons, amide-N-H⋯O(water), water-O-H⋯O(carboxyl-ate) and water-O-H⋯O(water) hydrogen bonds featuring within the three-dimensional architecture. The calculated Hirshfeld surfaces for the individual components of the asymmetric unit differentiate the water mol-ecules owing to their distinctive supra-molecular association. For each of the anion and cation, H⋯H contacts predominate (50.7 and 65.2%, respectively) followed by H⋯O/O⋯H contacts (44.5 and 29.9%, respectively).

摘要

标题为四水合铜大环配合物盐,Cu(CHNO)·4HO,其中金属原子位于对称中心,在一个4 + 2(NO)的四方畸变配位几何结构中配位;N原子来自大环,O原子来自弱配位的[3.2048 (15) Å]乙酸根阴离子。分子内胺基 - N - H⋯O(羧酸根)氢键为三离子聚集体提供了进一步的稳定性。氢键在分子堆积中也很突出,存在酰胺 - N - H⋯O(酰胺)相互作用,导致形成八元{⋯HNCO}合成子,酰胺 - N - H⋯O(水)、水 - O - H⋯O(羧酸根)和水 - O - H⋯O(水)氢键存在于三维结构中。由于不对称单元各组分独特的超分子缔合,计算得到的 Hirshfeld 表面区分了水分子。对于阴离子和阳离子中的每一种,H⋯H接触占主导(分别为50.7%和65.2%),其次是H⋯O/O⋯H接触(分别为44.5%和29.9%)。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3e5e/8647745/c43a18c9726a/e-77-01316-fig1.jpg

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