Crystallography Open Database

Information card for entry 4316511

Preview

Coordinates	4316511.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2,4-Pentanedionato) cobalt(ii) chloroform solvate
Formula	C32 H44 Cl6 Co3 O12
Calculated formula	C32 H44 Cl6 Co3 O12
SMILES	C1(=CC(C)=[O][Co]2356[O]1[Co]17([O]2C(C)=CC(=[O]3)C)([O]2C(C)=CC(C)=[O][Co]342([O]=C(C=C([O]13)C)C)[O]7C(C)=CC(=[O]4)C)[O]6C(=CC(C)=[O]5)C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
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	14.744 ± 0.003 Å
b	8.4785 ± 0.0018 Å
c	16.815 ± 0.004 Å
α	90°
β	95.682 ± 0.004°
γ	90°
Cell volume	2091.7 ± 0.8 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
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	0.0348
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.0832
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	4316511.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316511.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316511.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' ) &	4316511.cif
9714	2011-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4316511 via cif-deposit CGI script.	4316511.cif