Crystallography Open Database

Information card for entry 4076381

Preview

Coordinates	4076381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H49 Co F6 N O10 P3 S2
Calculated formula	C22 H49 Co F6 N O10 P3 S2
SMILES	[Co]123([P](OC)(OC)OC)([P](C)(C)C)([P](C)(C)C)[CH2]=[CH]1[CH]2=[CH]3[NH2+]C(C)(C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.C(=O)(C)C
Title of publication	Synthesis, Structure, Spectroscopy, and Reactivity of Azapentadienyl‒Cobalt‒Phosphine Complexes(1)
Authors of publication	Bleeke, John R.; Anutrasakda, Wipark; Rath, Nigam P.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	6
Pages of publication	2219
a	15.2319 ± 0.0016 Å
b	11.8561 ± 0.0012 Å
c	20.623 ± 0.002 Å
α	90°
β	97.346 ± 0.005°
γ	90°
Cell volume	3693.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0425
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0631
Weighted residual factors for all reflections included in the refinement	0.0697
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
178652 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/63.	4076381.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4076381.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4076381.cif
51939	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4076375, 4076376, 4076377, 4076378, 4076379, 4076380, 4076381 via cif-deposit CGI script.	4076381.cif