Crystallography Open Database

Information card for entry 4104534

Preview

Coordinates	4104534.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H21 Fe2 O7 P S2
Calculated formula	C26 H21 Fe2 O7 P S2
SMILES	[Fe]12([Fe]3([S]1(=O)CCC[S]23=O)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Sulfur Oxygenates of Biomimetics of the Diiron Subsite of the [FeFe]-Hydrogenase Active Site: Properties and Oxygen Damage Repair Possibilities
Authors of publication	Tianbiao Liu; Bin Li; Michael L. Singleton; Michael B. Hall; Marcetta Y. Darensbourg
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	8296 - 8307
a	9.028 ± 0.002 Å
b	11.105 ± 0.002 Å
c	14.688 ± 0.003 Å
α	94.528 ± 0.012°
β	90.33 ± 0.012°
γ	110.374 ± 0.01°
Cell volume	1375.3 ± 0.5 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0767
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1116
Goodness-of-fit parameter for all reflections included in the refinement	0.906
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178791 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/45.	4104534.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104534.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104534.cif
29558	2011-11-03	../uploads/cif-deposit/cod/cif Adding structures of 4104534 via cif-deposit CGI script.	4104534.cif