Cargando…
Crystal structure of a third polymorph of tris(acetylacetonato-κ(2) O,O′)iron(III)
In the structure of the title complex, [Fe(C(5)H(7)O(2))(3)] or Fe(acac)(3), the asymmetric unit contains one molecule in a general position. The coordination sphere of the Fe(III) atom is that of a slightly distorted octahedron. The crystal under investigation was a two-component pseudo-merohedral...
Autores principales: | , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2015
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719847/ https://www.ncbi.nlm.nih.gov/pubmed/26870438 http://dx.doi.org/10.1107/S2056989015021805 |
_version_ | 1782410986713513984 |
---|---|
author | Baker, Tessa M. Howard, Kevin M. Brennessel, William W. Neidig, Michael L. |
author_facet | Baker, Tessa M. Howard, Kevin M. Brennessel, William W. Neidig, Michael L. |
author_sort | Baker, Tessa M. |
collection | PubMed |
description | In the structure of the title complex, [Fe(C(5)H(7)O(2))(3)] or Fe(acac)(3), the asymmetric unit contains one molecule in a general position. The coordination sphere of the Fe(III) atom is that of a slightly distorted octahedron. The crystal under investigation was a two-component pseudo-merohedral twin in the monoclinic system with a β angle close to 90°. Twin law [100/0-10/00-1] reduced the R1 residual [I > 2σ(I)] from 0.0769 to 0.0312, and the mass ratio of twin components refined to 0.8913 (5):0.1087 (5). In the crystal, molecules are arranged in sheets normal to [001] via non-classical C—H⋯O hydrogen bonding. No other significant intermolecular interactions are observed. The structure is a new polymorph of Fe(acac)(3) and is isotypic with one polymorph of its gallium analog. |
format | Online Article Text |
id | pubmed-4719847 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-47198472016-02-11 Crystal structure of a third polymorph of tris(acetylacetonato-κ(2) O,O′)iron(III) Baker, Tessa M. Howard, Kevin M. Brennessel, William W. Neidig, Michael L. Acta Crystallogr E Crystallogr Commun Data Reports In the structure of the title complex, [Fe(C(5)H(7)O(2))(3)] or Fe(acac)(3), the asymmetric unit contains one molecule in a general position. The coordination sphere of the Fe(III) atom is that of a slightly distorted octahedron. The crystal under investigation was a two-component pseudo-merohedral twin in the monoclinic system with a β angle close to 90°. Twin law [100/0-10/00-1] reduced the R1 residual [I > 2σ(I)] from 0.0769 to 0.0312, and the mass ratio of twin components refined to 0.8913 (5):0.1087 (5). In the crystal, molecules are arranged in sheets normal to [001] via non-classical C—H⋯O hydrogen bonding. No other significant intermolecular interactions are observed. The structure is a new polymorph of Fe(acac)(3) and is isotypic with one polymorph of its gallium analog. International Union of Crystallography 2015-11-21 /pmc/articles/PMC4719847/ /pubmed/26870438 http://dx.doi.org/10.1107/S2056989015021805 Text en © Baker 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 Baker, Tessa M. Howard, Kevin M. Brennessel, William W. Neidig, Michael L. Crystal structure of a third polymorph of tris(acetylacetonato-κ(2) O,O′)iron(III) |
title | Crystal structure of a third polymorph of tris(acetylacetonato-κ(2)
O,O′)iron(III) |
title_full | Crystal structure of a third polymorph of tris(acetylacetonato-κ(2)
O,O′)iron(III) |
title_fullStr | Crystal structure of a third polymorph of tris(acetylacetonato-κ(2)
O,O′)iron(III) |
title_full_unstemmed | Crystal structure of a third polymorph of tris(acetylacetonato-κ(2)
O,O′)iron(III) |
title_short | Crystal structure of a third polymorph of tris(acetylacetonato-κ(2)
O,O′)iron(III) |
title_sort | crystal structure of a third polymorph of tris(acetylacetonato-κ(2)
o,o′)iron(iii) |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719847/ https://www.ncbi.nlm.nih.gov/pubmed/26870438 http://dx.doi.org/10.1107/S2056989015021805 |
work_keys_str_mv | AT bakertessam crystalstructureofathirdpolymorphoftrisacetylacetonatok2ooironiii AT howardkevinm crystalstructureofathirdpolymorphoftrisacetylacetonatok2ooironiii AT brennesselwilliamw crystalstructureofathirdpolymorphoftrisacetylacetonatok2ooironiii AT neidigmichaell crystalstructureofathirdpolymorphoftrisacetylacetonatok2ooironiii |