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Crystal structure of dibromidobis(1,3-dibenzyl-1,3-diazinan-2-one-κO)cobalt(II)
The unit cell of the title complex, [CoBr(2)(C(18)H(20)N(2)O)(2)], contains 1.5 formula units per asymmetric unit with one molecule sitting on a general site and a second one halved by a crystallographic twofold rotation axis passing through the Co(II) cation. Both Co(II) atoms are coordinated in a...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2015
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4555415/ https://www.ncbi.nlm.nih.gov/pubmed/26396865 http://dx.doi.org/10.1107/S2056989015014577 |
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author | Rais, Eduard Flörke, Ulrich Wilhelm, René |
author_facet | Rais, Eduard Flörke, Ulrich Wilhelm, René |
author_sort | Rais, Eduard |
collection | PubMed |
description | The unit cell of the title complex, [CoBr(2)(C(18)H(20)N(2)O)(2)], contains 1.5 formula units per asymmetric unit with one molecule sitting on a general site and a second one halved by a crystallographic twofold rotation axis passing through the Co(II) cation. Both Co(II) atoms are coordinated in a distorted tetrahedral manner by two Br(−) ligands and two O atoms of the pyrimidinone (OPyr) groups. The Br—Co—Br coordination angles are similar [115.46 (4) and 115.20 (5)°], while the O—Co—O angles differ slightly more [102.26 (18) and 98.1 (2)°]. Similarly, the Co—Br bond lengths are almost identical [2.3721 (9), 2.3757 (10) and 2.3809 (10) Å], with a larger difference between the Co—O bond lengths [1.929 (4), 1.926 (4) and 1.955 (4) Å]. The three independent OPyr groups present envelope conformations, with three C and two N atoms lying in well defined planes with maximum deviations from the least-squares planes of 0.047, 0.031 and 0.036 Å, and the external-most C atoms protruding by 0.654 (6), 0.643 (7) and 0.656 (6) Å out of the planes. The dihedral angles between the planar fractions of the OPyr planes are 50.5 (1)° for the nonsymmetric molecule and 49.7 (1)° for the symmetric one. Non-covalent interactions are of the C—H⋯Br type and they are weak, hardly shorter than van der Waals radii, with an H⋯Br distance range of 3.00–3.04 Å. The intermolecular interactions define chains parallel to [101]. |
format | Online Article Text |
id | pubmed-4555415 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-45554152015-09-22 Crystal structure of dibromidobis(1,3-dibenzyl-1,3-diazinan-2-one-κO)cobalt(II) Rais, Eduard Flörke, Ulrich Wilhelm, René Acta Crystallogr E Crystallogr Commun Data Reports The unit cell of the title complex, [CoBr(2)(C(18)H(20)N(2)O)(2)], contains 1.5 formula units per asymmetric unit with one molecule sitting on a general site and a second one halved by a crystallographic twofold rotation axis passing through the Co(II) cation. Both Co(II) atoms are coordinated in a distorted tetrahedral manner by two Br(−) ligands and two O atoms of the pyrimidinone (OPyr) groups. The Br—Co—Br coordination angles are similar [115.46 (4) and 115.20 (5)°], while the O—Co—O angles differ slightly more [102.26 (18) and 98.1 (2)°]. Similarly, the Co—Br bond lengths are almost identical [2.3721 (9), 2.3757 (10) and 2.3809 (10) Å], with a larger difference between the Co—O bond lengths [1.929 (4), 1.926 (4) and 1.955 (4) Å]. The three independent OPyr groups present envelope conformations, with three C and two N atoms lying in well defined planes with maximum deviations from the least-squares planes of 0.047, 0.031 and 0.036 Å, and the external-most C atoms protruding by 0.654 (6), 0.643 (7) and 0.656 (6) Å out of the planes. The dihedral angles between the planar fractions of the OPyr planes are 50.5 (1)° for the nonsymmetric molecule and 49.7 (1)° for the symmetric one. Non-covalent interactions are of the C—H⋯Br type and they are weak, hardly shorter than van der Waals radii, with an H⋯Br distance range of 3.00–3.04 Å. The intermolecular interactions define chains parallel to [101]. International Union of Crystallography 2015-08-12 /pmc/articles/PMC4555415/ /pubmed/26396865 http://dx.doi.org/10.1107/S2056989015014577 Text en © Rais 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 | Data Reports Rais, Eduard Flörke, Ulrich Wilhelm, René Crystal structure of dibromidobis(1,3-dibenzyl-1,3-diazinan-2-one-κO)cobalt(II) |
title | Crystal structure of dibromidobis(1,3-dibenzyl-1,3-diazinan-2-one-κO)cobalt(II) |
title_full | Crystal structure of dibromidobis(1,3-dibenzyl-1,3-diazinan-2-one-κO)cobalt(II) |
title_fullStr | Crystal structure of dibromidobis(1,3-dibenzyl-1,3-diazinan-2-one-κO)cobalt(II) |
title_full_unstemmed | Crystal structure of dibromidobis(1,3-dibenzyl-1,3-diazinan-2-one-κO)cobalt(II) |
title_short | Crystal structure of dibromidobis(1,3-dibenzyl-1,3-diazinan-2-one-κO)cobalt(II) |
title_sort | crystal structure of dibromidobis(1,3-dibenzyl-1,3-diazinan-2-one-κo)cobalt(ii) |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4555415/ https://www.ncbi.nlm.nih.gov/pubmed/26396865 http://dx.doi.org/10.1107/S2056989015014577 |
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