Crystallography Open Database

Information card for entry 2011989

2011988 << 2011989 >> 2011990

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Coordinates	2011989.cif
Structure factors	2011989.hkl
Original IUCr paper	HTML

Structure parameters

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 F_obs	Yes

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