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[rac-1,8-Bis(2-carbamoylethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane]copper(II) diacetate tetrahydrate: crystal structure and Hirshfeld surface analysis
The title Cu(II) macrocyclic complex salt tetrahydrate, [Cu(C(22)H(46)N(6)O(2))](C(2)H(3)O(2))(2)·4H(2)O, sees the metal atom located on a centre of inversion and coordinated within a 4 + 2 (N(4)O(2)) tetragonally distorted coordination geometry; the N atoms are derived from the macrocycle and the...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8647745/ https://www.ncbi.nlm.nih.gov/pubmed/34925906 http://dx.doi.org/10.1107/S2056989021012184 |
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author | Yasmin, Sabina Rabi, Saswata Chakraborty, Avijit Kwong, Huey Chong Tiekink, Edward R. T. Roy, Tapashi Ghosh |
author_facet | Yasmin, Sabina Rabi, Saswata Chakraborty, Avijit Kwong, Huey Chong Tiekink, Edward R. T. Roy, Tapashi Ghosh |
author_sort | Yasmin, Sabina |
collection | PubMed |
description | The title Cu(II) macrocyclic complex salt tetrahydrate, [Cu(C(22)H(46)N(6)O(2))](C(2)H(3)O(2))(2)·4H(2)O, sees the metal atom located on a centre of inversion and coordinated within a 4 + 2 (N(4)O(2)) tetragonally 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 intramolecular amine-N—H⋯O(carboxylate) hydrogen bonds. Hydrogen bonding is also prominent in the molecular packing with amide-N—H⋯O(amide) interactions, leading to eight-membered {⋯HNCO}(2) synthons, amide-N—H⋯O(water), water-O—H⋯O(carboxylate) 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 molecules owing to their distinctive supramolecular 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). |
format | Online Article Text |
id | pubmed-8647745 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-86477452021-12-16 [rac-1,8-Bis(2-carbamoylethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane]copper(II) diacetate tetrahydrate: crystal structure and Hirshfeld surface analysis Yasmin, Sabina Rabi, Saswata Chakraborty, Avijit Kwong, Huey Chong Tiekink, Edward R. T. Roy, Tapashi Ghosh Acta Crystallogr E Crystallogr Commun Research Communications The title Cu(II) macrocyclic complex salt tetrahydrate, [Cu(C(22)H(46)N(6)O(2))](C(2)H(3)O(2))(2)·4H(2)O, sees the metal atom located on a centre of inversion and coordinated within a 4 + 2 (N(4)O(2)) tetragonally 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 intramolecular amine-N—H⋯O(carboxylate) hydrogen bonds. Hydrogen bonding is also prominent in the molecular packing with amide-N—H⋯O(amide) interactions, leading to eight-membered {⋯HNCO}(2) synthons, amide-N—H⋯O(water), water-O—H⋯O(carboxylate) 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 molecules owing to their distinctive supramolecular 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). International Union of Crystallography 2021-11-23 /pmc/articles/PMC8647745/ /pubmed/34925906 http://dx.doi.org/10.1107/S2056989021012184 Text en © Yasmin et al. 2021 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Research Communications Yasmin, Sabina Rabi, Saswata Chakraborty, Avijit Kwong, Huey Chong Tiekink, Edward R. T. Roy, Tapashi Ghosh [rac-1,8-Bis(2-carbamoylethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane]copper(II) diacetate tetrahydrate: crystal structure and Hirshfeld surface analysis |
title | [rac-1,8-Bis(2-carbamoylethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane]copper(II) diacetate tetrahydrate: crystal structure and Hirshfeld surface analysis |
title_full | [rac-1,8-Bis(2-carbamoylethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane]copper(II) diacetate tetrahydrate: crystal structure and Hirshfeld surface analysis |
title_fullStr | [rac-1,8-Bis(2-carbamoylethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane]copper(II) diacetate tetrahydrate: crystal structure and Hirshfeld surface analysis |
title_full_unstemmed | [rac-1,8-Bis(2-carbamoylethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane]copper(II) diacetate tetrahydrate: crystal structure and Hirshfeld surface analysis |
title_short | [rac-1,8-Bis(2-carbamoylethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane]copper(II) diacetate tetrahydrate: crystal structure and Hirshfeld surface analysis |
title_sort | [rac-1,8-bis(2-carbamoylethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane]copper(ii) diacetate tetrahydrate: crystal structure and hirshfeld surface analysis |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8647745/ https://www.ncbi.nlm.nih.gov/pubmed/34925906 http://dx.doi.org/10.1107/S2056989021012184 |
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