Crystallography Open Database

Information card for entry 4326373

Preview

Coordinates	4326373.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H32 Ni P2 S2
Calculated formula	C37 H32 Ni P2 S2
SMILES	[Ni]12(SCCCS1)[P](c1ccccc1)(c1ccccc1)c1cccc3cccc([P]2(c2ccccc2)c2ccccc2)c13
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	17.476 ± 0.003 Å
b	9.2817 ± 0.0016 Å
c	20.552 ± 0.005 Å
α	90°
β	111.534 ± 0.011°
γ	90°
Cell volume	3101 ± 1.1 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0705
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.0843
Goodness-of-fit parameter for all reflections included in the refinement	0.989
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4326373.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326373.cif
48537	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4326373 via cif-deposit CGI script.	4326373.cif