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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...

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Autores principales: Aşkın, Gülçin Şefiye, Çelik, Fatih, Dilek, Nefise, Necefoğlu, Hacali, Hökelek, Tuncer
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
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.
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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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