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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...

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Autores principales: Yasmin, Sabina, Rabi, Saswata, Chakraborty, Avijit, Kwong, Huey Chong, Tiekink, Edward R. T., Roy, Tapashi Ghosh
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2021
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).
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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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