Crystallography Open Database

Information card for entry 4302940

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Structure parameters

Formula	C56 H62 Cl12 Fe2 N4 O8
Calculated formula	C56 H62 Cl12 Fe2 N4 O8
SMILES	ClCCl.[Fe]12345[O]([Fe]67(Oc8c(O6)c(Cl)c(Cl)c(Cl)c8Cl)([O]1CC[N]5=C(c1ccccc1)c1c(O3)cccc1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O7)CC[N]4=C(c1ccccc1)c1ccccc1O2.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.ClCCl
Title of publication	New Family of Ferric Spin Clusters Incorporating Redox-Activeortho-Dioxolene Ligands
Authors of publication	Yanyan Mulyana; Ayman Nafady; Arindam Mukherjee; Roland Bircher; Boujemaa Moubaraki; Keith S. Murray; Alan M. Bond; Brendan F. Abrahams; Colette Boskovic
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	7765 - 7781
a	18.315 ± 0.003 Å
b	18.744 ± 0.002 Å
c	19.976 ± 0.003 Å
α	90°
β	115.828 ± 0.002°
γ	90°
Cell volume	6172.6 ± 1.5 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0837
Residual factor for significantly intense reflections	0.0705
Weighted residual factors for significantly intense reflections	0.1802
Weighted residual factors for all reflections included in the refinement	0.1924
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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