Crystallography Open Database

Information card for entry 4066227

Preview

Coordinates	4066227.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H32 Co O P3
Calculated formula	C13 H32 Co O P3
SMILES	[Co]12([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)C[CH]1=[CH]2C=O
Title of publication	Synthesis, Structure, Spectroscopy, and Reactivity of Oxapentadienyl−Cobalt−Phosphine Complexes†,(1)
Authors of publication	Bleeke, John R.; Lutes, Bryn L.; Lipschutz, Michael; Sakellariou-Thompson, Donastas; Lee, John Seonghyun; Rath, Nigam P.
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	21
Pages of publication	5057
a	18.8012 ± 0.0014 Å
b	7.9575 ± 0.0006 Å
c	12.068 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1805.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0413
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0901
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
178554 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/62.	4066227.cif
132589	2015-03-02	cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name .cif \| xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s\'(\d\.\d)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion).	4066227.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 {}'	4066227.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4066227.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4066227.cif
33834	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4066227, 4066228, 4066229, 4066230, 4066231, 4066232, 4066233, 4066234 via cif-deposit CGI script.	4066227.cif