Crystallography Open Database

Information card for entry 4315463

Preview

Coordinates	4315463.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H14 Co F12 N2 O4
Calculated formula	C22 H14 Co F12 N2 O4
SMILES	[Co]123([O]=C(C=C(O1)C(F)(F)F)C(F)(F)F)(OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F)[n]1ccc(cc1c1[n]3ccc(c1)C)C
Title of publication	Isomerization Mechanisms of Stereolabile tris- and bis-Bidentate Octahedral Cobalt(II) Complexes: X-ray Structure and Variable Temperature and Pressure NMR Kinetic Investigations
Authors of publication	Fabrice Riblet; Ghenadie Novitchi; Rosario Scopelliti; Lothar Helm; Aurelian Gulea; André E. Merbach
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	4194 - 4211
a	8.5612 ± 0.0005 Å
b	16.6911 ± 0.0007 Å
c	18.4723 ± 0.0008 Å
α	90°
β	101.772 ± 0.005°
γ	90°
Cell volume	2584.1 ± 0.2 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	6
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	0.0779
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1351
Weighted residual factors for all reflections included in the refinement	0.1419
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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
179234 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/54.	4315463.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315463.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315463.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4315463.cif
8618	2011-02-07	../uploads/cif-deposit/cod/cif Adding structures of 4315463 via cif-deposit CGI script.	4315463.cif