Crystallography Open Database

Information card for entry 4326371

Preview

Coordinates	4326371.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H32 B2 Cl2 F6 Fe Ni O4 P2 S2
Calculated formula	C32 H32 B2 Cl2 F6 Fe Ni O4 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	11.3688 ± 0.0011 Å
b	18.8598 ± 0.0019 Å
c	17.8586 ± 0.0018 Å
α	90°
β	95.515 ± 0.001°
γ	90°
Cell volume	3811.4 ± 0.7 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	0.0519
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.126
Weighted residual factors for all reflections included in the refinement	0.1372
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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.	4326371.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326371.cif
48535	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4326371 via cif-deposit CGI script.	4326371.cif