Crystallography Open Database

Information card for entry 4315955

Preview

Coordinates	4315955.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H23 Cl Co N3
Calculated formula	C15 H23 Cl Co N3
SMILES	[Co]12(Cl)[N](=C(C)c3[n]1c(ccc3)C(=[N]2C(C)C)C)C(C)C
Title of publication	Reduced N-Alkyl Substituted Bis(imino)pyridine Cobalt Complexes: Molecular and Electronic Structures for Compounds Varying by Three Oxidation States
Authors of publication	Amanda C. Bowman; Carsten Milsmann; Eckhard Bill; Emil Lobkovsky; Thomas Weyhermüller; Karl Wieghardt; Paul J. Chirik
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	6110 - 6123
a	7.7384 ± 0.0003 Å
b	11.3479 ± 0.0005 Å
c	18.1263 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1591.75 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0623
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.063
Weighted residual factors for all reflections included in the refinement	0.0686
Goodness-of-fit parameter for all reflections included in the refinement	0.945
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
179239 (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 4/31/59.	4315955.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315955.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315955.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' ) &	4315955.cif
9122	2011-02-09	../uploads/cif-deposit/cod/cif Adding structures of 4315955 via cif-deposit CGI script.	4315955.cif