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Bis(dimethylformamide)pentakis(μ-N,2-dioxidobenzene-1-carboximidato)tetrakis(1-methylimidazole)di-μ-propionato-pentamanganese(III)manganese(II)–dimethylformamide–methanol (1/0.24/1.36)
The title compound [Mn(6)(C(7)H(4)NO(3))(5)(C(3)H(5)O(2))(2)(C(4)H(6)N(2))(4.17)(C(3)H(7)NO)(1.83)]·0.24C(3)H(7)NO·1.36CH(3)OH or Mn(II)(C(3)H(5)O(2))(2)[15-MC(Mn(III)N(shi))-5](Me—Im)(4.17)(DMF)(1.83)·0.24DMF·1.36MeOH (where MC is metallacrown, shi(3−) is salicylhydroximate, Me—Im is 1-methylimid...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2013
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3884426/ https://www.ncbi.nlm.nih.gov/pubmed/24426984 http://dx.doi.org/10.1107/S1600536813021314 |
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author | Lutter, Jacob C. Kampf, Jeff W. Zeller, Matthias Zaleski, Curtis M. |
author_facet | Lutter, Jacob C. Kampf, Jeff W. Zeller, Matthias Zaleski, Curtis M. |
author_sort | Lutter, Jacob C. |
collection | PubMed |
description | The title compound [Mn(6)(C(7)H(4)NO(3))(5)(C(3)H(5)O(2))(2)(C(4)H(6)N(2))(4.17)(C(3)H(7)NO)(1.83)]·0.24C(3)H(7)NO·1.36CH(3)OH or Mn(II)(C(3)H(5)O(2))(2)[15-MC(Mn(III)N(shi))-5](Me—Im)(4.17)(DMF)(1.83)·0.24DMF·1.36MeOH (where MC is metallacrown, shi(3−) is salicylhydroximate, Me—Im is 1-methylimidazole, DMF is N,N-dimethylformamide, and MeOH is methanol), contains an Mn(II) ion in the central cavity and five Mn(III) ions in the MC ring. The central Mn(II) ion is seven coordinate and has a geometry best described as distorted face-capped trigonal prismatic with Φ angles of 6.13, 10.36, and 11.73° and an estimated average s/h ratio of 1.03±0.11. Four of the ring Mn(III) ions are six coordinate with distorted octahedral geometries. Two of the Mn(III) ions have Λ absolute stereoconfiguration, while the other two Mn(III) ions have a planar configuration. The fifth Mn(III) ion is five coordinate and has a distorted square pyramidal geometry with τ = 0.20. Three of the Mn(III) ions bind one 1-methylimidazole ligand. Two of the ring Mn(III) ions have a 1-methylimidazole and a DMF disordered over a coordination site. For one of the ring Mn(III) ions, the occupancy ratio of the ligands refines to 0.51 (1):0.49 (1) in favor of the DMF. For the other ring Mn(III) ion, the occupancy ratio of the ligands refines to 0.68 (1):0.32 (1) in favor of the 1-methylimidazole. Two propionate anions serve to bridge the central Mn(II) ion between two different Mn(III) ions. The methyl groups of the bridging propionate anions are disordered over two positions. The methyl group disorder also induces disorder in the H atoms of the adjacent methylene C atom to the same degree. For one of the propionate anions, the occupancy ratio refines to 0.752 (8):0.248 (8) and for the second, the occupancy ratio refines to 0.604 (6):0.396 (6). In addition, the disorder of the methyl group of the latter propionate anion is correlated with a partially occupied [0.604 (6)] methanol molecule. Furthermore, a methanol molecule and a DMF molecule are positionally disordered in the lattice. The occupancy refines to 0.757 (7):0.243 (7) in favor of the methanol molecule. Correlated to the occupancy of the methanol and DMF molecules is a disordered benzene ring of one salicylhydroximate ligand. The benzene ring is disordered over two positions with an occupancy ratio of 0.757 (7):0.243 (7). Lastly, the two lattice methanol molecules are hydrogen bonded to the 15-MC-5 molecule. For the partially occupied methanol molecule associated with the disordered propionate anion, the hydroxyl group of the methanol is hydrogen bonded to a carboxylate O atom of the propionate anion. For the partially occupied methanol molecule associated with the partially occupied lattice DMF molecule, the hydroxyl group of the methanol is hydrogen bonded to the phenolate O atom of a salicylhydroximate ligand and to the carbonyl O atom of a coordinated DMF molecule. |
format | Online Article Text |
id | pubmed-3884426 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2013 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-38844262014-01-14 Bis(dimethylformamide)pentakis(μ-N,2-dioxidobenzene-1-carboximidato)tetrakis(1-methylimidazole)di-μ-propionato-pentamanganese(III)manganese(II)–dimethylformamide–methanol (1/0.24/1.36) Lutter, Jacob C. Kampf, Jeff W. Zeller, Matthias Zaleski, Curtis M. Acta Crystallogr Sect E Struct Rep Online Metal-Organic Papers The title compound [Mn(6)(C(7)H(4)NO(3))(5)(C(3)H(5)O(2))(2)(C(4)H(6)N(2))(4.17)(C(3)H(7)NO)(1.83)]·0.24C(3)H(7)NO·1.36CH(3)OH or Mn(II)(C(3)H(5)O(2))(2)[15-MC(Mn(III)N(shi))-5](Me—Im)(4.17)(DMF)(1.83)·0.24DMF·1.36MeOH (where MC is metallacrown, shi(3−) is salicylhydroximate, Me—Im is 1-methylimidazole, DMF is N,N-dimethylformamide, and MeOH is methanol), contains an Mn(II) ion in the central cavity and five Mn(III) ions in the MC ring. The central Mn(II) ion is seven coordinate and has a geometry best described as distorted face-capped trigonal prismatic with Φ angles of 6.13, 10.36, and 11.73° and an estimated average s/h ratio of 1.03±0.11. Four of the ring Mn(III) ions are six coordinate with distorted octahedral geometries. Two of the Mn(III) ions have Λ absolute stereoconfiguration, while the other two Mn(III) ions have a planar configuration. The fifth Mn(III) ion is five coordinate and has a distorted square pyramidal geometry with τ = 0.20. Three of the Mn(III) ions bind one 1-methylimidazole ligand. Two of the ring Mn(III) ions have a 1-methylimidazole and a DMF disordered over a coordination site. For one of the ring Mn(III) ions, the occupancy ratio of the ligands refines to 0.51 (1):0.49 (1) in favor of the DMF. For the other ring Mn(III) ion, the occupancy ratio of the ligands refines to 0.68 (1):0.32 (1) in favor of the 1-methylimidazole. Two propionate anions serve to bridge the central Mn(II) ion between two different Mn(III) ions. The methyl groups of the bridging propionate anions are disordered over two positions. The methyl group disorder also induces disorder in the H atoms of the adjacent methylene C atom to the same degree. For one of the propionate anions, the occupancy ratio refines to 0.752 (8):0.248 (8) and for the second, the occupancy ratio refines to 0.604 (6):0.396 (6). In addition, the disorder of the methyl group of the latter propionate anion is correlated with a partially occupied [0.604 (6)] methanol molecule. Furthermore, a methanol molecule and a DMF molecule are positionally disordered in the lattice. The occupancy refines to 0.757 (7):0.243 (7) in favor of the methanol molecule. Correlated to the occupancy of the methanol and DMF molecules is a disordered benzene ring of one salicylhydroximate ligand. The benzene ring is disordered over two positions with an occupancy ratio of 0.757 (7):0.243 (7). Lastly, the two lattice methanol molecules are hydrogen bonded to the 15-MC-5 molecule. For the partially occupied methanol molecule associated with the disordered propionate anion, the hydroxyl group of the methanol is hydrogen bonded to a carboxylate O atom of the propionate anion. For the partially occupied methanol molecule associated with the partially occupied lattice DMF molecule, the hydroxyl group of the methanol is hydrogen bonded to the phenolate O atom of a salicylhydroximate ligand and to the carbonyl O atom of a coordinated DMF molecule. International Union of Crystallography 2013-08-10 /pmc/articles/PMC3884426/ /pubmed/24426984 http://dx.doi.org/10.1107/S1600536813021314 Text en © Lutter et al. 2013 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 | Metal-Organic Papers Lutter, Jacob C. Kampf, Jeff W. Zeller, Matthias Zaleski, Curtis M. Bis(dimethylformamide)pentakis(μ-N,2-dioxidobenzene-1-carboximidato)tetrakis(1-methylimidazole)di-μ-propionato-pentamanganese(III)manganese(II)–dimethylformamide–methanol (1/0.24/1.36) |
title | Bis(dimethylformamide)pentakis(μ-N,2-dioxidobenzene-1-carboximidato)tetrakis(1-methylimidazole)di-μ-propionato-pentamanganese(III)manganese(II)–dimethylformamide–methanol (1/0.24/1.36) |
title_full | Bis(dimethylformamide)pentakis(μ-N,2-dioxidobenzene-1-carboximidato)tetrakis(1-methylimidazole)di-μ-propionato-pentamanganese(III)manganese(II)–dimethylformamide–methanol (1/0.24/1.36) |
title_fullStr | Bis(dimethylformamide)pentakis(μ-N,2-dioxidobenzene-1-carboximidato)tetrakis(1-methylimidazole)di-μ-propionato-pentamanganese(III)manganese(II)–dimethylformamide–methanol (1/0.24/1.36) |
title_full_unstemmed | Bis(dimethylformamide)pentakis(μ-N,2-dioxidobenzene-1-carboximidato)tetrakis(1-methylimidazole)di-μ-propionato-pentamanganese(III)manganese(II)–dimethylformamide–methanol (1/0.24/1.36) |
title_short | Bis(dimethylformamide)pentakis(μ-N,2-dioxidobenzene-1-carboximidato)tetrakis(1-methylimidazole)di-μ-propionato-pentamanganese(III)manganese(II)–dimethylformamide–methanol (1/0.24/1.36) |
title_sort | bis(dimethylformamide)pentakis(μ-n,2-dioxidobenzene-1-carboximidato)tetrakis(1-methylimidazole)di-μ-propionato-pentamanganese(iii)manganese(ii)–dimethylformamide–methanol (1/0.24/1.36) |
topic | Metal-Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3884426/ https://www.ncbi.nlm.nih.gov/pubmed/24426984 http://dx.doi.org/10.1107/S1600536813021314 |
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