Crystallography Open Database

Information card for entry 4113211

Preview

Coordinates	4113211.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H27 F12 Fe2 N7 O P2 S2
Calculated formula	C16 H24 F12 Fe2 N6 O P2 S2
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	13.345 ± 0.003 Å
b	12.306 ± 0.003 Å
c	19.82 ± 0.005 Å
α	90°
β	95.253 ± 0.004°
γ	90°
Cell volume	3241.2 ± 1.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	8
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	0.0807
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1254
Weighted residual factors for all reflections included in the refinement	0.1358
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	4113211.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113211.cif
65633	2012-09-05	cif/ Adding structures of 4113211 via cif-deposit CGI script.	4113211.cif