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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...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2020
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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. |
format | Online Article Text |
id | pubmed-7534227 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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