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catena-Poly[[aquabis(4-formylbenzoato-κ(2) O (1),O (1′))cadmium]-μ-pyrazine-κ(2) N:N′]
The polymeric title compound, [Cd(C(8)H(5)O(3))(2)(C(4)H(4)N(2))(H(2)O)](n), contains two 4-formylbenzoate (FB) anions, one pyrazine molecule and one coordinating water molecule; the FB anions act as bidentate ligands. The O atom, the aldehyde H atom and the benzene ring of one of the FB anions a...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2014
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3998250/ https://www.ncbi.nlm.nih.gov/pubmed/24764811 http://dx.doi.org/10.1107/S1600536813035010 |
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author | Çelik, Fatih Dilek, Nefise Çaylak Delibaş, Nagihan Necefoğlu, Hacali Hökelek, Tuncer |
author_facet | Çelik, Fatih Dilek, Nefise Çaylak Delibaş, Nagihan Necefoğlu, Hacali Hökelek, Tuncer |
author_sort | Çelik, Fatih |
collection | PubMed |
description | The polymeric title compound, [Cd(C(8)H(5)O(3))(2)(C(4)H(4)N(2))(H(2)O)](n), contains two 4-formylbenzoate (FB) anions, one pyrazine molecule and one coordinating water molecule; the FB anions act as bidentate ligands. The O atom, the aldehyde H atom and the benzene ring of one of the FB anions are disordered over two positions. The O atoms were freely refined [refined occupancy ratio 0.79 (2):0.21 (2)], while the aldehyde H atoms and the benzene ring atoms were refined with fixed occupancy ratios of 0.8:0.2 and 0.5:0.5, respectively. In the ordered FB anion, the carboxylate group is twisted away from the attached benzene ring (A) by 22.7 (8)°. In the disordered FB anion, the corresponding angles are 15.6 (10) and 11.4 (11)° for rings B and B′, respectively. Benzene rings A and B are oriented at a dihedral angle of 24.2 (7), A and B′ at 43.0 (8)°. The pyrazine ring makes dihedral angles of 67.5 (4), 89.6 (7) and 86.2 (7)°, respectively, with benzene rings A, B and B′. The pyrazine ligands bridge the Cd(II) cations, forming polymeric chains running along the b-axis direction. In the crystal, O—H(water) ⋯ O(carboxylate) hydrogen bonds link adjacent chains into layers parallel to the bc plane. These layers are linked via C—H(pyrazine) ⋯ O(formyl) hydrogen bonds, forming a three-dimensional network. π–π interactions [centroid–centroid distances = 3.870 (11)–3.951 (5) Å] further stabilize the crystal structure. There is also a weak C—H⋯π interaction present. |
format | Online Article Text |
id | pubmed-3998250 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-39982502014-04-24 catena-Poly[[aquabis(4-formylbenzoato-κ(2) O (1),O (1′))cadmium]-μ-pyrazine-κ(2) N:N′] Çelik, Fatih Dilek, Nefise Çaylak Delibaş, Nagihan Necefoğlu, Hacali Hökelek, Tuncer Acta Crystallogr Sect E Struct Rep Online Metal-Organic Papers The polymeric title compound, [Cd(C(8)H(5)O(3))(2)(C(4)H(4)N(2))(H(2)O)](n), contains two 4-formylbenzoate (FB) anions, one pyrazine molecule and one coordinating water molecule; the FB anions act as bidentate ligands. The O atom, the aldehyde H atom and the benzene ring of one of the FB anions are disordered over two positions. The O atoms were freely refined [refined occupancy ratio 0.79 (2):0.21 (2)], while the aldehyde H atoms and the benzene ring atoms were refined with fixed occupancy ratios of 0.8:0.2 and 0.5:0.5, respectively. In the ordered FB anion, the carboxylate group is twisted away from the attached benzene ring (A) by 22.7 (8)°. In the disordered FB anion, the corresponding angles are 15.6 (10) and 11.4 (11)° for rings B and B′, respectively. Benzene rings A and B are oriented at a dihedral angle of 24.2 (7), A and B′ at 43.0 (8)°. The pyrazine ring makes dihedral angles of 67.5 (4), 89.6 (7) and 86.2 (7)°, respectively, with benzene rings A, B and B′. The pyrazine ligands bridge the Cd(II) cations, forming polymeric chains running along the b-axis direction. In the crystal, O—H(water) ⋯ O(carboxylate) hydrogen bonds link adjacent chains into layers parallel to the bc plane. These layers are linked via C—H(pyrazine) ⋯ O(formyl) hydrogen bonds, forming a three-dimensional network. π–π interactions [centroid–centroid distances = 3.870 (11)–3.951 (5) Å] further stabilize the crystal structure. There is also a weak C—H⋯π interaction present. International Union of Crystallography 2014-01-11 /pmc/articles/PMC3998250/ /pubmed/24764811 http://dx.doi.org/10.1107/S1600536813035010 Text en © Çelik et al. 2014 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Metal-Organic Papers Çelik, Fatih Dilek, Nefise Çaylak Delibaş, Nagihan Necefoğlu, Hacali Hökelek, Tuncer catena-Poly[[aquabis(4-formylbenzoato-κ(2) O (1),O (1′))cadmium]-μ-pyrazine-κ(2) N:N′] |
title |
catena-Poly[[aquabis(4-formylbenzoato-κ(2)
O
(1),O
(1′))cadmium]-μ-pyrazine-κ(2)
N:N′] |
title_full |
catena-Poly[[aquabis(4-formylbenzoato-κ(2)
O
(1),O
(1′))cadmium]-μ-pyrazine-κ(2)
N:N′] |
title_fullStr |
catena-Poly[[aquabis(4-formylbenzoato-κ(2)
O
(1),O
(1′))cadmium]-μ-pyrazine-κ(2)
N:N′] |
title_full_unstemmed |
catena-Poly[[aquabis(4-formylbenzoato-κ(2)
O
(1),O
(1′))cadmium]-μ-pyrazine-κ(2)
N:N′] |
title_short |
catena-Poly[[aquabis(4-formylbenzoato-κ(2)
O
(1),O
(1′))cadmium]-μ-pyrazine-κ(2)
N:N′] |
title_sort | catena-poly[[aquabis(4-formylbenzoato-κ(2)
o
(1),o
(1′))cadmium]-μ-pyrazine-κ(2)
n:n′] |
topic | Metal-Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3998250/ https://www.ncbi.nlm.nih.gov/pubmed/24764811 http://dx.doi.org/10.1107/S1600536813035010 |
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