Crystallography Open Database

Information card for entry 4113209

Preview

Coordinates	4113209.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H119 F24 Fe4 N13 O2 P4 S4
Calculated formula	C68 H119 F24 Fe4 N13 O2 P4 S4
Title of publication	[Fe2(SR)2(μ-CO)(CNMe)6]2+ and Analogues: A New Class of Diiron Dithiolates as Structural Models for the Hox Air State of the Fe-Only Hydrogenase
Authors of publication	Christine A. Boyke; Thomas B. Rauchfuss; Scott R. Wilson; Marie-Madeleine Rohmer; Marc Bénard
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	15151 - 15160
a	14.343 ± 0.008 Å
b	14.66 ± 0.009 Å
c	14.927 ± 0.009 Å
α	85.149 ± 0.01°
β	63.442 ± 0.009°
γ	69.038 ± 0.009°
Cell volume	2611 ± 3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.0988
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4113209.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113209.cif
65631	2012-09-05	cif/ Adding structures of 4113209 via cif-deposit CGI script.	4113209.cif