Crystallography Open Database

Information card for entry 4121306

Preview

Coordinates	4121306.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H34 Co F8 P
Calculated formula	C36 H34 Co F8 P
SMILES	[Co]12345([P](C)(c6ccccc6)c6ccccc6)([cH]6[cH]4[cH]3[cH]2[cH]16)C(F)(F)C(F)(F)C5(F)C(F)(F)F.c1(ccccc1)C.c1(ccccc1)C
Title of publication	Cobalt Fluorocarbenes: Cycloaddition Reactions with Tetrafluoroethylene and Reactivity of the Perfluorometallacyclic Products
Authors of publication	Daniel J. Harrison; Graham M. Lee; Matthew C. Leclerc; Ilia Korobkov; R. Tom Baker
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	18296 - 18299
a	11.8486 ± 0.0002 Å
b	11.8713 ± 0.0002 Å
c	13.5919 ± 0.0002 Å
α	97.185 ± 0.001°
β	95.637 ± 0.001°
γ	118.436 ± 0.001°
Cell volume	1640.45 ± 0.05 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0512
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.123
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
179015 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/13.	4121306.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 {}'	4121306.cif
107503	2014-03-19	cif/ Adding structures of 4121306 via cif-deposit CGI script.	4121306.cif