Crystallography Open Database

Information card for entry 4115589

Preview

Coordinates	4115589.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H40.33 Co N3 O5.17 S
Calculated formula	C25 H38 Co N3 O5.16667 S
SMILES	[Co]12345Sc6c(C[N]73CC[N]4(CC[N]5(CC7)CC(=O)O2)CC(=O)O1)cc(cc6C(C)(C)C)C(C)(C)C.O.O
Title of publication	Phenylthiyl Radical Complexes of Gallium(III), Iron(III), and Cobalt(III) and Comparison with Their Phenoxyl Analogues
Authors of publication	Shuji Kimura; Eckhard Bill; Eberhard Bothe; Thomas Weyhermüller; Karl Wieghardt
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	6025 - 6039
a	27.694 ± 0.005 Å
b	27.694 ± 0.005 Å
c	13.188 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	8760 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	165
Hermann-Mauguin space group symbol	P -3 c 1
Hall space group symbol	-P 3 2"c
Residual factor for all reflections	0.1601
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for all reflections	0.2404
Weighted residual factors for significantly intense reflections	0.1652
Goodness-of-fit parameter for all reflections	0.991
Goodness-of-fit parameter for significantly intense reflections	1.2
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
178926 (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 4/11/55.	4115589.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4115589.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115589.cif
69181	2012-12-03	cif/ Adding structures of 4115589 via cif-deposit CGI script.	4115589.cif