[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 CuII macrocyclic complex salt tetrahydrate, [Cu(C22H46N6O2)](C2H3O2)2·4H2O, sees the metal atom located on a centre of inversion and coordinated within a 4 + 2 (N4O2) tetragonally distorted coordination geometry; the N atoms are derived from the macrocycle and the O atoms from weakly ass...
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International Union of Crystallography
2021
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| Online Access: | http://eprints.sunway.edu.my/1913/1/Tiekink%20acta%20cryst%202021%20e77%201316.pdf http://eprints.sunway.edu.my/1913/ http://doi.org/10.1107/S2056989021012184 |
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my.sunway.eprints.19132021-12-02T08:52:24Z http://eprints.sunway.edu.my/1913/ [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, S. Rabi, S. Chakraborty, A. Kwong, Huey Chong * Tiekink, Edward R. T. * Roy, T. G. QD Chemistry The title CuII macrocyclic complex salt tetrahydrate, [Cu(C22H46N6O2)](C2H3O2)2·4H2O, sees the metal atom located on a centre of inversion and coordinated within a 4 + 2 (N4O2) 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 Article PeerReviewed text en cc_by_nc_4 http://eprints.sunway.edu.my/1913/1/Tiekink%20acta%20cryst%202021%20e77%201316.pdf Yasmin, S. and Rabi, S. and Chakraborty, A. and Kwong, Huey Chong * and Tiekink, Edward R. T. * and Roy, T. G. (2021) [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. Acta Crystallographica Section E Crystallographic Communications, 77 (12). pp. 1316-1322. ISSN 2056-9890 http://doi.org/10.1107/S2056989021012184 doi:10.1107/S2056989021012184 |
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QD Chemistry Yasmin, S. Rabi, S. Chakraborty, A. Kwong, Huey Chong * Tiekink, Edward R. T. * Roy, T. G. [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 |
| description |
The title CuII macrocyclic complex salt tetrahydrate, [Cu(C22H46N6O2)](C2H3O2)2·4H2O, sees the metal atom located on a centre of inversion and coordinated within a 4 + 2 (N4O2) 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 |
Article |
| author |
Yasmin, S. Rabi, S. Chakraborty, A. Kwong, Huey Chong * Tiekink, Edward R. T. * Roy, T. G. |
| author_facet |
Yasmin, S. Rabi, S. Chakraborty, A. Kwong, Huey Chong * Tiekink, Edward R. T. * Roy, T. G. |
| author_sort |
Yasmin, S. |
| 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_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_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_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 |
| publisher |
International Union of Crystallography |
| publishDate |
2021 |
| url |
http://eprints.sunway.edu.my/1913/1/Tiekink%20acta%20cryst%202021%20e77%201316.pdf http://eprints.sunway.edu.my/1913/ http://doi.org/10.1107/S2056989021012184 |
| _version_ |
1718929292388204544 |
| score |
13.211869 |