Crystallography Open Database

Information card for entry 4346550

Preview

Coordinates	4346550.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H39 B Cl2 F4 Fe Ni O2 P2 S2
Calculated formula	C46 H39 B Cl2 F4 Fe Ni O2 P2 S2
Title of publication	Models of the Ni-L and Ni-SIa States of the [NiFe]-Hydrogenase Active Site.
Authors of publication	Chambers, Geoffrey M.; Huynh, Mioy T.; Li, Yulong; Hammes-Schiffer, Sharon; Rauchfuss, Thomas B.; Reijerse, Edward; Lubitz, Wolfgang
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	2
Pages of publication	419 - 431
a	35.637 ± 0.009 Å
b	11.475 ± 0.003 Å
c	22.627 ± 0.005 Å
α	90°
β	97.862 ± 0.012°
γ	90°
Cell volume	9166 ± 4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	10
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0671
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1606
Weighted residual factors for all reflections included in the refinement	0.174
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
231833 (current)	2019-11-23	cif/ Adding structures of 4346546, 4346547, 4346548, 4346549, 4346550, 4346551 via cif-deposit CGI script.	4346550.cif