Crystallography Open Database

Information card for entry 4104422

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Coordinates	4104422.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H102 B2 F8 Fe2 Ni2 O11 P4 S4
Calculated formula	C83.992 H101.984 B2 F8 Fe2 Ni2 O10.998 P4 S4
Title of publication	Nickel-Iron Dithiolato Hydrides Relevant to the [NiFe]-Hydrogenase Active Site
Authors of publication	Bryan E. Barton; C. Matthew Whaley; Thomas B. Rauchfuss; Danielle L. Gray
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	6942 - 6943
a	9.8894 ± 0.0007 Å
b	11.643 ± 0.0008 Å
c	20.6688 ± 0.0015 Å
α	74.482 ± 0.005°
β	84.864 ± 0.004°
γ	77.498 ± 0.004°
Cell volume	2237.5 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2166
Residual factor for significantly intense reflections	0.0702
Weighted residual factors for significantly intense reflections	0.1282
Weighted residual factors for all reflections included in the refinement	0.178
Goodness-of-fit parameter for all reflections included in the refinement	0.961
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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