Crystallography Open Database

Information card for entry 4515757

Preview

Coordinates	4515757.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50.31 H48.22 B Cl1.39 F4 Fe N2 Ni O1.31 S2
Calculated formula	C50.307 H48.226 B Cl1.39 F4 Fe N2 Ni O1.306 S2
Title of publication	Tuning Reactivity of Bioinspired [NiFe]-Hydrogenase Models by Ligand Design and Modeling the CO Inhibition Process
Authors of publication	Brazzolotto, Deborah; Wang, Lianke; Tang, Hao; Gennari, Marcello; Queyriaux, Nicolas; Philouze, Christian; Demeshko, Serhiy; Meyer, Franc; Orio, Maylis; Artero, Vincent; Hall, Michael B.; Duboc, Carole
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	11
Pages of publication	10658
a	25.286 ± 0.005 Å
b	23.295 ± 0.005 Å
c	20.693 ± 0.004 Å
α	90°
β	127.48 ± 0.03°
γ	90°
Cell volume	9673 ± 5 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 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	0.0868
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.1507
Weighted residual factors for all reflections included in the refinement	0.1615
Goodness-of-fit parameter for all reflections included in the refinement	1.241
Diffraction radiation probe	x-ray
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
225882 (current)	2019-11-10	cif/ Adding structures of 4515757 via cif-deposit CGI script.	4515757.cif