Crystallography Open Database

Information card for entry 4328377

Preview

Coordinates	4328377.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H58 B Cl4 F4 Fe Ni O3 P2 S2
Calculated formula	C34 H58 B Cl4 F4 Fe Ni O3 P2 S2
Title of publication	Mixed-Valence Nickel-Iron Dithiolate Models of the [NiFe]-Hydrogenase Active Site
Authors of publication	David Schilter; Mark J. Nilges; Mrinmoy Chakrabarti; Paul A. Lindahl; Thomas B. Rauchfuss; Matthias Stein
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	2338 - 2348
a	16.68 ± 0.002 Å
b	15.715 ± 0.002 Å
c	17.193 ± 0.002 Å
α	90°
β	92.84 ± 0.002°
γ	90°
Cell volume	4501.2 ± 0.9 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	10
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	0.1152
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1228
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
179386 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/83.	4328377.cif
77343	2013-03-26	cif/ Adding structures of 4328377 via cif-deposit CGI script.	4328377.cif