Crystallography Open Database

Information card for entry 7043124

Preview

Coordinates	7043124.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H27 F6 Fe Ni O P S2 Se2
Calculated formula	C17 H27 F6 Fe Ni O P S2 Se2
SMILES	[Fe]12345([Se]6[Ni]78[S](C(C6)(C)C)CCC[S]7C(C)(C)C[Se]18)(C#[O])[cH]1[cH]2[cH]3[cH]4[cH]51.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Electrocatalytic Proton Reduction by a Model for [NiFeSe] Hydrogenases
Authors of publication	Gezer, Gamze; Durán Jiménez, Dinesh; Siegler, Maxime A.; Bouwman, Elisabeth
Journal of publication	Dalton Trans.
Year of publication	2017
a	31.5009 ± 0.0007 Å
b	31.5009 ± 0.0007 Å
c	14.4145 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	12387.3 ± 0.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	9
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196990 (current)	2017-05-26	cif/ Adding structures of 7043123, 7043124, 7043125 via cif-deposit CGI script.	7043124.cif