Crystallography Open Database

Information card for entry 4113210

Preview

Coordinates	4113210.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H27 F12 Fe2 N7 O P2 S2
Calculated formula	C18 H27 F12 Fe2 N7 O P2 S2
SMILES	C([Fe]123(C#[N]C)(C#[N]C)C(=O)[Fe]41(C#[N]C)(C#[N]C)(C#[N]C)[S]2CCC[S]34)#[N]C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C
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	11.926 ± 0.008 Å
b	12.433 ± 0.008 Å
c	13.286 ± 0.009 Å
α	116.384 ± 0.009°
β	110.444 ± 0.01°
γ	95.077 ± 0.011°
Cell volume	1582.4 ± 1.8 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	0.0653
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1006
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
178903 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/32.	4113210.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113210.cif
65632	2012-09-05	cif/ Adding structures of 4113210 via cif-deposit CGI script.	4113210.cif