Crystallography Open Database

Information card for entry 4103585

Preview

Coordinates	4103585.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H19 Fe O4 P S
Calculated formula	C28 H19 Fe O4 P S
SMILES	[Fe]1(Sc2ccccc2)([P](c2c(C1=O)cccc2)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O]
Title of publication	Iron Acyl Thiolato Carbonyls: Structural Models for the Active Site of the [Fe]-Hydrogenase (Hmd)
Authors of publication	Aaron M. Royer; Marco Salomone-Stagni; Thomas B. Rauchfuss; Wolfram Meyer-Klaucke
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	16997 - 17003
a	14.405 ± 0.0006 Å
b	11.3697 ± 0.0005 Å
c	15.8982 ± 0.0006 Å
α	90°
β	110.767 ± 0.002°
γ	90°
Cell volume	2434.65 ± 0.18 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0403
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0735
Weighted residual factors for all reflections included in the refinement	0.0778
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
178781 (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 4/10/35.	4103585.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103585.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103585.cif
26575	2011-09-22	../uploads/cif-deposit/cod/cif Adding structures of 4103585 via cif-deposit CGI script.	4103585.cif