Crystallography Open Database

Information card for entry 4118472

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Structure parameters

Formula	C16 H32.2 Fe2 N O4.1 P2 S2
Calculated formula	C16 H32.2 Fe2 N O4.1 P2 S2
Title of publication	Structural and Spectroscopic Features of Mixed Valent FeIIFeI Complexes and Factors Related to the Rotated Configuration of Diiron Hydrogenase
Authors of publication	Chung-Hung Hsieh; Özlen F. Erdem; Scott D. Harman; Michael L. Singleton; Edward Reijerse; Wolfgang Lubitz; Codrina V. Popescu; Joseph H. Reibenspies; Scott M. Brothers; Michael B. Hall; Marcetta Y. Darensbourg
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	13089 - 13102
a	18.053 ± 0.006 Å
b	7.261 ± 0.002 Å
c	21.693 ± 0.007 Å
α	90°
β	94.324 ± 0.004°
γ	90°
Cell volume	2835.5 ± 1.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0748
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1524
Weighted residual factors for all reflections included in the refinement	0.165
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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