Crystallography Open Database

Information card for entry 4346548

Preview

Coordinates	4346548.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H39 B Cl2 F4 Fe Ni O P2 S2
Calculated formula	C37 H39 B Cl2 F4 Fe Ni O P2 S2
SMILES	[Ni]123456([Fe]78([S]1CCC[S]27)([P](c1ccccc1)(c1ccccc1)CC[P]8(c1ccccc1)c1ccccc1)C#[O])[cH]1[cH]3[cH]5[c]6([cH]41)C.ClCCl.[B](F)(F)(F)[F-]
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	25.8149 ± 0.0017 Å
b	11.352 ± 0.0006 Å
c	15.4306 ± 0.0011 Å
α	90°
β	122.06 ± 0.002°
γ	90°
Cell volume	3832.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	10
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0351
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0652
Weighted residual factors for all reflections included in the refinement	0.068
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4346548.cif