Crystallography Open Database

Information card for entry 4114178

Preview

Coordinates	4114178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H46 Fe N2 O4 P2 S4
Calculated formula	C52 H46 Fe N2 O4 P2 S4
SMILES	[Fe]12(S(=O)(=O)c3ccccc3S1)(Sc1ccccc1S2)N=O.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
Title of publication	Oxygen Binding to Sulfur in Nitrosylated Iron-Thiolate Complexes: Relevance to the Fe-Containing Nitrile Hydratases
Authors of publication	Chien-Ming Lee; Chung-Hung Hsieh; Amitava Dutta; Gene-Hsiang Lee; Wen-Feng Liaw
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	11492 - 11493
a	10.7699 ± 0.0001 Å
b	14.0136 ± 0.0001 Å
c	16.5901 ± 0.0001 Å
α	81.6595 ± 0.0003°
β	76.9557 ± 0.0003°
γ	82.2321 ± 0.0003°
Cell volume	2399.79 ± 0.03 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.0782
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1486
Weighted residual factors for all reflections included in the refinement	0.1659
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
178912 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/41.	4114178.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114178.cif
67461	2012-09-26	cif/ Adding structures of 4114178 via cif-deposit CGI script.	4114178.cif