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Information card for entry 2011989
Preview
Coordinates | 2011989.cif |
---|---|
Structure factors | 2011989.hkl |
Original IUCr paper | HTML |
Chemical name | Triaqua-hexakis-(μ-betaine)-μ~3~-oxo- triiron(III) trichloride bis(tetrachloromanganate) hexahydrate |
---|---|
Formula | C30 H84 Cl11 Fe3 Mn2 N6 O22 |
Calculated formula | C30 H84 Cl11 Fe3 Mn2 N6 O22 |
SMILES | C1(C[N+](C)(C)C)=[O][Fe]234([OH2])[O]5[Fe]6(OC(C[N+](C)(C)C)=[O]2)(OC(C[N+](C)(C)C)=[O][Fe]5(O1)([OH2])([O]=C(C[N+](C)(C)C)O4)OC(C[N+](C)(C)C)=[O]6)([OH2])[O]=C(C[N+](C)(C)C)O3.[Mn](Cl)(Cl)([Cl-])[Cl-].O.[Cl-].O.O.[Mn](Cl)(Cl)([Cl-])[Cl-].O.O.O.[Cl-].[Cl-] |
Title of publication | An oxo-centred trinuclear Fe^III^ complex: triaquahexakis(μ~2~-betaine-<i>O</i>:<i>O</i>')-μ~3~-oxo-triiron(III) bis(tetrachloromanganate) trichloride hexahydrate |
Authors of publication | Ramos Silva, M.; Matos Beja, A.; Paixão, J. A.; Alte da Veiga, L.; Martin-Gil, J. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2001 |
Journal volume | 57 |
Journal issue | 5 |
Pages of publication | 542 - 545 |
a | 12.5921 ± 0.0015 Å |
b | 12.5921 ± 0.0015 Å |
c | 73.721 ± 0.007 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 10123 ± 2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 7 |
Space group number | 167 |
Hermann-Mauguin space group symbol | R -3 c :H |
Hall space group symbol | -R 3 2"c |
Residual factor for all reflections | 0.1193 |
Residual factor for significantly intense reflections | 0.0399 |
Weighted residual factors for all reflections included in the refinement | 0.1121 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2011989.html
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