Crystallography Open Database

Information card for entry 4326374

Preview

Coordinates	4326374.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H52 Fe I2 Ni P2 S2
Calculated formula	C31 H34 Fe I2 Ni P2 S2
SMILES	[Ni]12([S]3[Fe](I)(I)[S]1CC(C3)(C)C)[P](c1ccccc1)(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1
Title of publication	Active-Site Models for the Nickel-Iron Hydrogenases: Effects of Ligands on Reactivity and Catalytic Properties
Authors of publication	Maria E. Carroll; Bryan E. Barton; Danielle L. Gray; Amanda E. Mack; Thomas B. Rauchfuss
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	9554 - 9563
a	10.7463 ± 0.0004 Å
b	13.351 ± 0.0005 Å
c	13.4828 ± 0.0006 Å
α	76.22 ± 0.003°
β	83.195 ± 0.003°
γ	89.252 ± 0.002°
Cell volume	1865.29 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0422
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0967
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
179366 (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 4/32/63.	4326374.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326374.cif
48538	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4326374 via cif-deposit CGI script.	4326374.cif