Crystallography Open Database

Information card for entry 4346549

Preview

Coordinates	4346549.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H39 B F4 Fe Ni O P2 S2
Calculated formula	C37 H39 B F4 Fe Ni O 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	10.4724 ± 0.0018 Å
b	30.158 ± 0.005 Å
c	12.995 ± 0.002 Å
α	90°
β	106.298 ± 0.0019°
γ	90°
Cell volume	3939.2 ± 1.1 Å³
Cell temperature	179 ± 2 K
Ambient diffraction temperature	179.15 K
Number of distinct elements	9
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	0.942
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.	4346549.cif