Crystallography Open Database

Information card for entry 4328378

Preview

Coordinates	4328378.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H62 B2 Cl8 F8 Fe Ni O2 P4 S2
Calculated formula	C57 H54 B2 F8 Fe Ni O2 P4 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	13.4045 ± 0.0003 Å
b	14.1949 ± 0.0004 Å
c	21.2882 ± 0.0005 Å
α	78.985 ± 0.001°
β	75.072 ± 0.001°
γ	64.26 ± 0.001°
Cell volume	3510.93 ± 0.15 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	10
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0697
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1126
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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.	4328378.cif
77344	2013-03-26	cif/ Adding structures of 4328378 via cif-deposit CGI script.	4328378.cif