Crystallography Open Database

Information card for entry 4104537

Preview

Coordinates	4104537.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 Cl2 Fe Na0 O6 P2
Calculated formula	C22 H26 Cl2 Fe O6 P2
SMILES	C(#[O])[Fe](C#[O])(OC(=O)c1cccc(Cl)c1)(OC(=O)c1cccc(c1)Cl)([P](C)(C)C)[P](C)(C)C
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	8.392 ± 0.004 Å
b	12.651 ± 0.006 Å
c	12.692 ± 0.006 Å
α	88.196 ± 0.008°
β	78.502 ± 0.008°
γ	77.183 ± 0.008°
Cell volume	1287.4 ± 1.1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1248
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
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.	4104537.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104537.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104537.cif
29561	2011-11-03	../uploads/cif-deposit/cod/cif Adding structures of 4104537 via cif-deposit CGI script.	4104537.cif