Crystallography Open Database

Information card for entry 4306881

Preview

Coordinates	4306881.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H25 Fe2 O4 P2 S2
Calculated formula	C33 H28 Fe2 O5 P2 S2
SMILES	[Fe]12([Fe]3([S]1CCC[S]23)(C#[O])(C#[O])C#[O])([P](c1ccccc1)(c1ccccc1)CP(c1ccccc1)c1ccccc1)(C#[O])C#[O]
Title of publication	Binuclear Iron-Sulfur Complexes with Bidentate Phosphine Ligands as Active Site Models of Fe-Hydrogenase and Their Catalytic Proton Reduction
Authors of publication	Weiming Gao; Jesper Ekström; Jianhui Liu; Changneng Chen; Lars Eriksson; Linhong Weng; Björn Åkermark; Licheng Sun
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	1981 - 1991
a	9.848 ± 0.001 Å
b	14.3088 ± 0.0015 Å
c	23.615 ± 0.002 Å
α	90.027 ± 0.008°
β	90.938 ± 0.008°
γ	89.991 ± 0.008°
Cell volume	3327.2 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2303
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.1269
Goodness-of-fit parameter for all reflections included in the refinement	0.821
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
179106 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/68.	4306881.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306881.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306881.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4306881.cif