Crystallography Open Database

Information card for entry 4107693

Preview

Coordinates	4107693.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H54 Cl6 F6 Fe2 O3 P5 S2
Calculated formula	C60 H54 Cl6 F6 Fe2 O3 P5 S2
Title of publication	Diiron Dithiolato Carbonyls Related to the HoxCO State of [FeFe]-Hydrogenase
Authors of publication	Aaron K. Justice; Mark J. Nilges; Thomas B. Rauchfuss; Scott R. Wilson; Luca De Gioia; Giuseppe Zampella
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	5293 - 5301
a	10.5296 ± 0.0009 Å
b	16.4228 ± 0.0014 Å
c	19.2603 ± 0.0016 Å
α	88.476 ± 0.006°
β	74.783 ± 0.005°
γ	86.22 ± 0.005°
Cell volume	3206.7 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1456
Residual factor for significantly intense reflections	0.0829
Weighted residual factors for significantly intense reflections	0.2139
Weighted residual factors for all reflections included in the refinement	0.2573
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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