Crystallography Open Database

Information card for entry 4105605

Preview

Coordinates	4105605.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39.59 H47.59 F3.25 Fe N3 O3.25 S2
Calculated formula	C39.5845 H47.5845 F3.2493 Fe N3 O3.2493 S2
Title of publication	O2 Activation by Bis(imino)pyridine Iron(II)-Thiolate Complexes
Authors of publication	Yosra M. Badiei; Maxime A. Siegler; David P. Goldberg
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	1274 - 1277
a	12.736 ± 0.0002 Å
b	18.304 ± 0.0003 Å
c	17.2827 ± 0.0003 Å
α	90°
β	99.0194 ± 0.0017°
γ	90°
Cell volume	3979.12 ± 0.12 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
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	0.0686
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
178802 (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 4/10/56.	4105605.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105605.cif
52364	2012-04-10	../uploads/cif-deposit/cod/cif Adding structures of 4105605 via cif-deposit CGI script.	4105605.cif