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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...

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Autores principales: Rais, Eduard, Flörke, Ulrich, Wilhelm, René
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
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].
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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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