Crystallography Open Database

Information card for entry 4317992

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Coordinates	4317992.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe2(m-O2CArF)2(O2CArF)2(THF)2]
Formula	C88 H60 F8 Fe2 O10
Calculated formula	C88 H60 F8 Fe2 O10
Title of publication	Modeling Dioxygen-Activating Centers in Non-Heme Diiron Enzymes: Carboxylate Shifts in Diiron(II) Complexes Supported by Sterically Hindered Carboxylate Ligands
Authors of publication	Dongwhan Lee; Stephen J. Lippard
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	2704 - 2719
a	13.5775 ± 0.0002 Å
b	16.4911 ± 0.0001 Å
c	16.7091 ± 0.0002 Å
α	93.794 ± 0.001°
β	107.161 ± 0.001°
γ	93.593 ± 0.001°
Cell volume	3553.62 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0969
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1298
Weighted residual factors for all reflections included in the refinement	0.1459
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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