Crystallography Open Database

Information card for entry 4104536

Preview

Coordinates	4104536.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H25 Fe2 O5.5 P2 S2
Calculated formula	C13 H25 Fe2 O5.5 P2 S2
SMILES	[Fe]12([Fe]3([S]1CCC[S]23=O)([P](C)(C)C)(C#[O])C#[O])([P](C)(C)C)(C#[O])C#[O].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	20.59 ± 0.002 Å
b	9.4714 ± 0.001 Å
c	22.335 ± 0.002 Å
α	90°
β	104.732 ± 0.005°
γ	90°
Cell volume	4212.5 ± 0.7 Å³
Cell temperature	106 ± 2 K
Ambient diffraction temperature	106 ± 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	0.0931
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1302
Weighted residual factors for all reflections included in the refinement	0.1493
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4104536.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104536.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104536.cif
29560	2011-11-03	../uploads/cif-deposit/cod/cif Adding structures of 4104536 via cif-deposit CGI script.	4104536.cif