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Crystal structure of catena-poly[[aquabis(4-formylbenzoato)-κ(2) O (1),O (1′);κO (1)-zinc]-μ-pyrazine-κ(2) N:N′]
The asymmetric unit of the title polymeric compound, [Zn(C(8)H(5)O(3))(2)(C(4)H(4)N(2))(H(2)O)](n), contains two molecular units. Each unit comprises two 4-formylbenzoate (FB) anions, one pyrazine molecule and one coordinating water molecule; the FB anions act either as bidentate or as monodenta...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2015
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4438816/ https://www.ncbi.nlm.nih.gov/pubmed/26029401 http://dx.doi.org/10.1107/S2056989015005472 |
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author | Aşkın, Gülçin Şefiye Çelik, Fatih Dilek, Nefise Necefoğlu, Hacali Hökelek, Tuncer |
author_facet | Aşkın, Gülçin Şefiye Çelik, Fatih Dilek, Nefise Necefoğlu, Hacali Hökelek, Tuncer |
author_sort | Aşkın, Gülçin Şefiye |
collection | PubMed |
description | The asymmetric unit of the title polymeric compound, [Zn(C(8)H(5)O(3))(2)(C(4)H(4)N(2))(H(2)O)](n), contains two molecular units. Each unit comprises two 4-formylbenzoate (FB) anions, one pyrazine molecule and one coordinating water molecule; the FB anions act either as bidentate or as monodentate ligands. The O atoms of the bidentately coordinating FB anions are disordered over two positions, and they were refined with fixed occupancy ratios of 0.75:0.25 and 0.70:0.30, respectively. In the ordered monodentately coordinating FB anions, the carboxylate groups are twisted away from the attached benzene rings (B and E) by 12.1 (2) and 9.2 (2)°, respectively. In the disordered FB anions, the corresponding angles are 14.1 (1) and 4.0 (2)° for benzene rings A and D, respectively. Benzene rings A and B are oriented at a dihedral angle of 45.7 (1)°, D and E at 23.2 (1)°. Pyrazine ring C makes dihedral angles of 85.6 (1) and 72.7 (1)°, respectively, with benzene rings A and B, and pyrazine ring F makes dihedral angles of 87.0 (1) and 81.3 (1)° with benzene rings D and E, respectively. The pyrazine ligands bridge the Zn(II) cations, forming polymeric chains running parallel to the b-axis direction. Medium-strength intramolecular O—H⋯O hydrogen bonds link the water molecules to the carboxylate O atoms. In the crystal, water–carboxylate O—H⋯O hydrogen bonds link adjacent chains into layers parallel to the bc plane. The layers are linked via weak pyrazine–formyl C—H⋯O and formyl–carboxylate C—H⋯O hydrogen bonds. π–π contacts between the benzene rings, with centroid-to-centroid distances of 3.7765 (16), 3.7905 (15) and 3.8231 (16) Å, may further stabilize the structure. There are also weak C—H⋯π interactions present. |
format | Online Article Text |
id | pubmed-4438816 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-44388162015-05-30 Crystal structure of catena-poly[[aquabis(4-formylbenzoato)-κ(2) O (1),O (1′);κO (1)-zinc]-μ-pyrazine-κ(2) N:N′] Aşkın, Gülçin Şefiye Çelik, Fatih Dilek, Nefise Necefoğlu, Hacali Hökelek, Tuncer Acta Crystallogr E Crystallogr Commun Research Communications The asymmetric unit of the title polymeric compound, [Zn(C(8)H(5)O(3))(2)(C(4)H(4)N(2))(H(2)O)](n), contains two molecular units. Each unit comprises two 4-formylbenzoate (FB) anions, one pyrazine molecule and one coordinating water molecule; the FB anions act either as bidentate or as monodentate ligands. The O atoms of the bidentately coordinating FB anions are disordered over two positions, and they were refined with fixed occupancy ratios of 0.75:0.25 and 0.70:0.30, respectively. In the ordered monodentately coordinating FB anions, the carboxylate groups are twisted away from the attached benzene rings (B and E) by 12.1 (2) and 9.2 (2)°, respectively. In the disordered FB anions, the corresponding angles are 14.1 (1) and 4.0 (2)° for benzene rings A and D, respectively. Benzene rings A and B are oriented at a dihedral angle of 45.7 (1)°, D and E at 23.2 (1)°. Pyrazine ring C makes dihedral angles of 85.6 (1) and 72.7 (1)°, respectively, with benzene rings A and B, and pyrazine ring F makes dihedral angles of 87.0 (1) and 81.3 (1)° with benzene rings D and E, respectively. The pyrazine ligands bridge the Zn(II) cations, forming polymeric chains running parallel to the b-axis direction. Medium-strength intramolecular O—H⋯O hydrogen bonds link the water molecules to the carboxylate O atoms. In the crystal, water–carboxylate O—H⋯O hydrogen bonds link adjacent chains into layers parallel to the bc plane. The layers are linked via weak pyrazine–formyl C—H⋯O and formyl–carboxylate C—H⋯O hydrogen bonds. π–π contacts between the benzene rings, with centroid-to-centroid distances of 3.7765 (16), 3.7905 (15) and 3.8231 (16) Å, may further stabilize the structure. There are also weak C—H⋯π interactions present. International Union of Crystallography 2015-03-21 /pmc/articles/PMC4438816/ /pubmed/26029401 http://dx.doi.org/10.1107/S2056989015005472 Text en © Aşkın et al. 2015 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 | Research Communications Aşkın, Gülçin Şefiye Çelik, Fatih Dilek, Nefise Necefoğlu, Hacali Hökelek, Tuncer Crystal structure of catena-poly[[aquabis(4-formylbenzoato)-κ(2) O (1),O (1′);κO (1)-zinc]-μ-pyrazine-κ(2) N:N′] |
title | Crystal structure of catena-poly[[aquabis(4-formylbenzoato)-κ(2)
O
(1),O
(1′);κO
(1)-zinc]-μ-pyrazine-κ(2)
N:N′] |
title_full | Crystal structure of catena-poly[[aquabis(4-formylbenzoato)-κ(2)
O
(1),O
(1′);κO
(1)-zinc]-μ-pyrazine-κ(2)
N:N′] |
title_fullStr | Crystal structure of catena-poly[[aquabis(4-formylbenzoato)-κ(2)
O
(1),O
(1′);κO
(1)-zinc]-μ-pyrazine-κ(2)
N:N′] |
title_full_unstemmed | Crystal structure of catena-poly[[aquabis(4-formylbenzoato)-κ(2)
O
(1),O
(1′);κO
(1)-zinc]-μ-pyrazine-κ(2)
N:N′] |
title_short | Crystal structure of catena-poly[[aquabis(4-formylbenzoato)-κ(2)
O
(1),O
(1′);κO
(1)-zinc]-μ-pyrazine-κ(2)
N:N′] |
title_sort | crystal structure of catena-poly[[aquabis(4-formylbenzoato)-κ(2)
o
(1),o
(1′);κo
(1)-zinc]-μ-pyrazine-κ(2)
n:n′] |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4438816/ https://www.ncbi.nlm.nih.gov/pubmed/26029401 http://dx.doi.org/10.1107/S2056989015005472 |
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