Crystallography Open Database

Information card for entry 4326370

Preview

Coordinates	4326370.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H57 B Cl2 F4 Fe Ni O3 P2 S2
Calculated formula	C33 H57 B Cl2 F4 Fe Ni O3 P2 S2
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	12.2002 ± 0.0007 Å
b	12.273 ± 0.0007 Å
c	16.2834 ± 0.0009 Å
α	70.372 ± 0.004°
β	71.803 ± 0.003°
γ	63.754 ± 0.003°
Cell volume	2020.7 ± 0.2 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	0.0577
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
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.	4326370.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326370.cif
48534	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4326370 via cif-deposit CGI script.	4326370.cif