Crystallography Open Database

Information card for entry 2206951

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Structure parameters

Chemical name	dodeca-μ~2~-hydroxo-di-μ~3~-oxo-hexakis(1,4,7-triazacyclononane- κ^3^N,N',N'')octairon(III) octabromide octahydrate
Formula	C36 H118 Br8 Fe8 N18 O22
Calculated formula	C36 H102 Br8.002 Fe8 N18 O22
Title of publication	Dodeca-μ~2~-hydroxo-di-μ~3~-oxo-hexakis(1,4,7-triazacyclononane-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')octairon(III) octabromide octahydrate
Authors of publication	Mata, Ignasi; Rodríguez, E.; Molins, Elies
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	10
Pages of publication	m1988 - m1990
a	13.257 ± 0.002 Å
b	13.564 ± 0.001 Å
c	14.831 ± 0.004 Å
α	108.15 ± 0.01°
β	113.34 ± 0.01°
γ	101.43 ± 0.01°
Cell volume	2163 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1302
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1838
Weighted residual factors for all reflections included in the refinement	0.2094
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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