Crystallography Open Database

Information card for entry 4316510

Preview

Coordinates	4316510.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2,4-Pentanedionato) cobalt(ii)
Formula	C40 H56 Co4 O16
Calculated formula	C40 H56 Co4 O16
SMILES	CC1=CC(=[O][Co]234(O1)[O]=C(C=C([O]2[Co]125([O]3C(C)=CC(=[O]1)C)[O]4C(=CC(=[O]2[Co]1234[O]6C(=CC(C)=[O][Co]76([O]=C(C)C=C(C)O7)([O]1C(C)=CC(=[O]2)C)[O]3C(=CC(=[O]54)C)C)C)C)C)C)C)C
Title of publication	Monomeric Square-Planar Cobalt(II) Acetylacetonate: Mystery or Mistake?
Authors of publication	Volodimir D. Vreshch; Jen-Hsien Yang; Haitao Zhang; Alexander S. Filatov; Evgeny V. Dikarev
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	8430 - 8434
a	8.4866 ± 0.0008 Å
b	10.1743 ± 0.001 Å
c	13.5665 ± 0.0013 Å
α	87.018 ± 0.002°
β	89.937 ± 0.002°
γ	81.686 ± 0.002°
Cell volume	1157.5 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
179245 (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 4/31/65.	4316510.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316510.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316510.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' ) &	4316510.cif
9713	2011-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4316510 via cif-deposit CGI script.	4316510.cif