Crystallography Open Database

Information card for entry 7204611

7204610 << 7204611 >> 7204612

Preview

Coordinates	7204611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 Co F O6
Calculated formula	C14 H12 Co F O6
SMILES	[Co]12345678([cH]9[cH]1[cH]2[cH]3[c]49C(=O)O)[cH]1[cH]5[cH]6[cH]7[c]81C(=O)O.C(=O)(CF)[O-]
Title of publication	Reversible gas?solid reactions between the organometallic zwitterion [CoIII(?5-C5H4COOH)(?5-C5H4COO)] and vapours of difluoro- and chloro-acetic acids
Authors of publication	Braga, Dario; Maini, Lucia; Mazzotti, Michele; Rubini, Katia; Grepioni, Fabrizia
Journal of publication	CrystEngComm
Year of publication	2003
Journal volume	5
Journal issue	29
Pages of publication	154
a	7.833 ± 0.0016 Å
b	11.696 ± 0.002 Å
c	14.435 ± 0.003 Å
α	90°
β	100.13 ± 0.03°
γ	90°
Cell volume	1301.8 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0681
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1264
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
180377 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/46.	7204611.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7204611.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7204611.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7204611.cif
3890	2010-12-07	cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/.	7204611.cif