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Crystal structures of catena-poly[[μ-aqua-di­aqua(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)calcium] 2-methyl­propano­ate dihydrate], catena-poly[[μ-aqua-di­aqua­(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)strontium] 2-methyl­propano­ate dihydrate] and catena-poly[[μ-aqua-di­aqua­(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)(calcium/strontium)] 2-methyl­propano­ate dihydrate]

The crystal structures of catena-poly[[μ-aqua-di­aqua­(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)calcium] 2-methyl­propano­ate dihydrate], {[Ca(C(4)H(7)O(2))(H(2)O)(3)](C(4)H(7)O(2))·2H(2)O}(n), (I), catena-poly[[μ-aqua-di­aqua­(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)strontium] 2-methyl­propano­ate...

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Detalles Bibliográficos
Autores principales: Samolová, Erika, Fábry, Jan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7534227/
https://www.ncbi.nlm.nih.gov/pubmed/33117590
http://dx.doi.org/10.1107/S2056989020012888
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author Samolová, Erika
Fábry, Jan
author_facet Samolová, Erika
Fábry, Jan
author_sort Samolová, Erika
collection PubMed
description The crystal structures of catena-poly[[μ-aqua-di­aqua­(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)calcium] 2-methyl­propano­ate dihydrate], {[Ca(C(4)H(7)O(2))(H(2)O)(3)](C(4)H(7)O(2))·2H(2)O}(n), (I), catena-poly[[μ-aqua-di­aqua­(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)strontium] 2-methyl­propano­ate dihydrate], {[Sr(C(4)H(7)O(2))(H(2)O)(3)](C(4)H(7)O(2))·2H(2)O}(n), (II), and catena-poly[[μ-aqua-di­aqua­(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)(calcium/strontium)] 2-methyl­propano­ate dihydrate], {[(Ca,Sr)(C(4)H(7)O(2))(H(2)O)(3)](C(4)H(7)O(2))·2H(2)O}(n), (III), are related. (III) can be considered as an Sr-containing solid solution of (I), with Ca(2+) and Sr(2+) occupationally disordered in the ratio 0.7936 (16):0.2064 (16). (I)/(III) and (II) are homeotypic with different space groups of Pbca and Cmce, respectively. All the title crystal structures are composed of hydro­philic sheets containing the cations, carboxyl­ate groups as well as water mol­ecules. The hydro­phobic layers, which consist of 2-methyl­propano­ate chains, surround the hydro­philic sheets from both sides, thus forming a sandwich-like structure extending parallel to (001). The cohesion forces within these sheets are the cation–oxygen bonds and O—H⋯O hydrogen bonds of moderate strength. Stacking of these sandwiches along [001] is consolidated by van der Waals forces. The structures contain columns defined by the cation–oxygen inter­actions in which just one symmetry-independent 2-methyl­propano­ate anion is included, together with three water mol­ecules. These mol­ecules participate in an irregular coordination polyhedron composed of eight O atoms around the cation. Additional water mol­ecules as well as the second 2-methyl­propano­ate anion are not part of the coordination sphere. These mol­ecules are connected to the above-mentioned columns by O—H⋯O hydrogen bonds of moderate strength. In (II), the Sr(2+) cation, two of the coordinating water mol­ecules and both anions are situated on a mirror plane with a concomitant positional disorder of the 2-methyl­propyl groups; the non-coordinating water mol­ecule also shows positional disorder of its hydrogen atom.
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spelling pubmed-75342272020-10-27 Crystal structures of catena-poly[[μ-aqua-di­aqua(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)calcium] 2-methyl­propano­ate dihydrate], catena-poly[[μ-aqua-di­aqua­(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)strontium] 2-methyl­propano­ate dihydrate] and catena-poly[[μ-aqua-di­aqua­(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)(calcium/strontium)] 2-methyl­propano­ate dihydrate] Samolová, Erika Fábry, Jan Acta Crystallogr E Crystallogr Commun Research Communications The crystal structures of catena-poly[[μ-aqua-di­aqua­(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)calcium] 2-methyl­propano­ate dihydrate], {[Ca(C(4)H(7)O(2))(H(2)O)(3)](C(4)H(7)O(2))·2H(2)O}(n), (I), catena-poly[[μ-aqua-di­aqua­(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)strontium] 2-methyl­propano­ate dihydrate], {[Sr(C(4)H(7)O(2))(H(2)O)(3)](C(4)H(7)O(2))·2H(2)O}(n), (II), and catena-poly[[μ-aqua-di­aqua­(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)(calcium/strontium)] 2-methyl­propano­ate dihydrate], {[(Ca,Sr)(C(4)H(7)O(2))(H(2)O)(3)](C(4)H(7)O(2))·2H(2)O}(n), (III), are related. (III) can be considered as an Sr-containing solid solution of (I), with Ca(2+) and Sr(2+) occupationally disordered in the ratio 0.7936 (16):0.2064 (16). (I)/(III) and (II) are homeotypic with different space groups of Pbca and Cmce, respectively. All the title crystal structures are composed of hydro­philic sheets containing the cations, carboxyl­ate groups as well as water mol­ecules. The hydro­phobic layers, which consist of 2-methyl­propano­ate chains, surround the hydro­philic sheets from both sides, thus forming a sandwich-like structure extending parallel to (001). The cohesion forces within these sheets are the cation–oxygen bonds and O—H⋯O hydrogen bonds of moderate strength. Stacking of these sandwiches along [001] is consolidated by van der Waals forces. The structures contain columns defined by the cation–oxygen inter­actions in which just one symmetry-independent 2-methyl­propano­ate anion is included, together with three water mol­ecules. These mol­ecules participate in an irregular coordination polyhedron composed of eight O atoms around the cation. Additional water mol­ecules as well as the second 2-methyl­propano­ate anion are not part of the coordination sphere. These mol­ecules are connected to the above-mentioned columns by O—H⋯O hydrogen bonds of moderate strength. In (II), the Sr(2+) cation, two of the coordinating water mol­ecules and both anions are situated on a mirror plane with a concomitant positional disorder of the 2-methyl­propyl groups; the non-coordinating water mol­ecule also shows positional disorder of its hydrogen atom. International Union of Crystallography 2020-09-25 /pmc/articles/PMC7534227/ /pubmed/33117590 http://dx.doi.org/10.1107/S2056989020012888 Text en © Samolová and Fábry 2020 http://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.http://creativecommons.org/licenses/by/4.0/
spellingShingle Research Communications
Samolová, Erika
Fábry, Jan
Crystal structures of catena-poly[[μ-aqua-di­aqua(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)calcium] 2-methyl­propano­ate dihydrate], catena-poly[[μ-aqua-di­aqua­(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)strontium] 2-methyl­propano­ate dihydrate] and catena-poly[[μ-aqua-di­aqua­(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)(calcium/strontium)] 2-methyl­propano­ate dihydrate]
title Crystal structures of catena-poly[[μ-aqua-di­aqua(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)calcium] 2-methyl­propano­ate dihydrate], catena-poly[[μ-aqua-di­aqua­(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)strontium] 2-methyl­propano­ate dihydrate] and catena-poly[[μ-aqua-di­aqua­(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)(calcium/strontium)] 2-methyl­propano­ate dihydrate]
title_full Crystal structures of catena-poly[[μ-aqua-di­aqua(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)calcium] 2-methyl­propano­ate dihydrate], catena-poly[[μ-aqua-di­aqua­(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)strontium] 2-methyl­propano­ate dihydrate] and catena-poly[[μ-aqua-di­aqua­(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)(calcium/strontium)] 2-methyl­propano­ate dihydrate]
title_fullStr Crystal structures of catena-poly[[μ-aqua-di­aqua(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)calcium] 2-methyl­propano­ate dihydrate], catena-poly[[μ-aqua-di­aqua­(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)strontium] 2-methyl­propano­ate dihydrate] and catena-poly[[μ-aqua-di­aqua­(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)(calcium/strontium)] 2-methyl­propano­ate dihydrate]
title_full_unstemmed Crystal structures of catena-poly[[μ-aqua-di­aqua(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)calcium] 2-methyl­propano­ate dihydrate], catena-poly[[μ-aqua-di­aqua­(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)strontium] 2-methyl­propano­ate dihydrate] and catena-poly[[μ-aqua-di­aqua­(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)(calcium/strontium)] 2-methyl­propano­ate dihydrate]
title_short Crystal structures of catena-poly[[μ-aqua-di­aqua(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)calcium] 2-methyl­propano­ate dihydrate], catena-poly[[μ-aqua-di­aqua­(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)strontium] 2-methyl­propano­ate dihydrate] and catena-poly[[μ-aqua-di­aqua­(μ(3)-2-methyl­propano­ato-κ(4) O:O,O′:O′)(calcium/strontium)] 2-methyl­propano­ate dihydrate]
title_sort crystal structures of catena-poly[[μ-aqua-di­aqua(μ(3)-2-methyl­propano­ato-κ(4) o:o,o′:o′)calcium] 2-methyl­propano­ate dihydrate], catena-poly[[μ-aqua-di­aqua­(μ(3)-2-methyl­propano­ato-κ(4) o:o,o′:o′)strontium] 2-methyl­propano­ate dihydrate] and catena-poly[[μ-aqua-di­aqua­(μ(3)-2-methyl­propano­ato-κ(4) o:o,o′:o′)(calcium/strontium)] 2-methyl­propano­ate dihydrate]
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7534227/
https://www.ncbi.nlm.nih.gov/pubmed/33117590
http://dx.doi.org/10.1107/S2056989020012888
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