Low-temperature modification of Ba(BF(4))(2)(H(2)O)(3)

The crystal structure of the low-temperature modification of Ba(BF(4))(2)(H(2)O)(3), barium bis(tetra­fluorido­borate) trihydrate, was determined at 150 K. In contrast to the room-temperature modification, which crystallizes in the space group C222(1) [a = 7.1763 (6), b = 18.052 (2), c = 7.1631 (6) ...

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Autores principales: Goreshnik, Evgeny, Vakulka, Andrii, Tavčar, Gašper
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2023
Materias:
Data Reports
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10626621/
https://www.ncbi.nlm.nih.gov/pubmed/37936871
http://dx.doi.org/10.1107/S2414314623004881
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author Goreshnik, Evgeny
Vakulka, Andrii
Tavčar, Gašper
author_facet Goreshnik, Evgeny
Vakulka, Andrii
Tavčar, Gašper
author_sort Goreshnik, Evgeny
collection PubMed
description The crystal structure of the low-temperature modification of Ba(BF(4))(2)(H(2)O)(3), barium bis(tetra­fluorido­borate) trihydrate, was determined at 150 K. In contrast to the room-temperature modification, which crystallizes in the space group C222(1) [a = 7.1763 (6), b = 18.052 (2), c = 7.1631 (6) Å, V = 927.93 (15) Å(3) at 300 K, Z = 4; Charkin et al. (2023 ▸). J. Struct. Chem. 64, 253–261], the low-temperature phase is monoclinic, space group P2(1) [a = 7.0550 (4), b = 7.1706 (3), c = 9.4182 (6) Å, β = 109.295 (7)( o ), V = 449.68 (5) Å(3), Z = 2]. The structure of the low-temperature modification of Ba(BF(4))(2)(H(2)O)(3) features O—H⋯F and O—H⋯O hydrogen bonding between water mol­ecules and BF(4) (−) anions. One of the coordinating water mol­ecules in the low-temperature modification is disordered over two sets of sites. [Image: see text]
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spelling pubmed-106266212023-11-07 Low-temperature modification of Ba(BF(4))(2)(H(2)O)(3) Goreshnik, Evgeny Vakulka, Andrii Tavčar, Gašper IUCrdata Data Reports The crystal structure of the low-temperature modification of Ba(BF(4))(2)(H(2)O)(3), barium bis(tetra­fluorido­borate) trihydrate, was determined at 150 K. In contrast to the room-temperature modification, which crystallizes in the space group C222(1) [a = 7.1763 (6), b = 18.052 (2), c = 7.1631 (6) Å, V = 927.93 (15) Å(3) at 300 K, Z = 4; Charkin et al. (2023 ▸). J. Struct. Chem. 64, 253–261], the low-temperature phase is monoclinic, space group P2(1) [a = 7.0550 (4), b = 7.1706 (3), c = 9.4182 (6) Å, β = 109.295 (7)( o ), V = 449.68 (5) Å(3), Z = 2]. The structure of the low-temperature modification of Ba(BF(4))(2)(H(2)O)(3) features O—H⋯F and O—H⋯O hydrogen bonding between water mol­ecules and BF(4) (−) anions. One of the coordinating water mol­ecules in the low-temperature modification is disordered over two sets of sites. [Image: see text] International Union of Crystallography 2023-06-09 /pmc/articles/PMC10626621/ /pubmed/37936871 http://dx.doi.org/10.1107/S2414314623004881 Text en © Goreshnik et al. 2023 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 Data Reports
Goreshnik, Evgeny
Vakulka, Andrii
Tavčar, Gašper
Low-temperature modification of Ba(BF(4))(2)(H(2)O)(3)
title Low-temperature modification of Ba(BF(4))(2)(H(2)O)(3)
title_full Low-temperature modification of Ba(BF(4))(2)(H(2)O)(3)
title_fullStr Low-temperature modification of Ba(BF(4))(2)(H(2)O)(3)
title_full_unstemmed Low-temperature modification of Ba(BF(4))(2)(H(2)O)(3)
title_short Low-temperature modification of Ba(BF(4))(2)(H(2)O)(3)
title_sort low-temperature modification of ba(bf(4))(2)(h(2)o)(3)
topic Data Reports
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10626621/
https://www.ncbi.nlm.nih.gov/pubmed/37936871
http://dx.doi.org/10.1107/S2414314623004881
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