Crystallography Open Database

Information card for entry 4321695

Preview

Coordinates	4321695.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Catena(bis(μ3-trifluoroacetato,O,O,O')-bis(/m2-trifluoroacetato,O,O')- -di-copper(II))
Formula	C8 Cu2 F12 O8
Calculated formula	C8 Cu2 F11.904 O8
Title of publication	Syntheses and Crystal Structures of "Unligated" Copper(I) and Copper(II) Trifluoroacetates
Authors of publication	F. Albert Cotton; Evgeny V. Dikarev; Marina A. Petrukhina
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	6072 - 6079
a	16.911 ± 0.001 Å
b	10.5063 ± 0.0009 Å
c	9.0357 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1605.4 ± 0.2 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
Space group number	54
Hermann-Mauguin space group symbol	P c c a
Hall space group symbol	-P 2a 2ac
Residual factor for all reflections	0.0681
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for all reflections	0.1524
Weighted residual factors for significantly intense reflections	0.1458
Goodness-of-fit parameter for all reflections	1.109
Goodness-of-fit parameter for significantly intense reflections	1.125
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179319 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/16.	4321695.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4321695.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4321695.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321695.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321695.cif
19460	2011-05-09	../uploads/cif-deposit/cod/cif Adding structures of 4321695 via cif-deposit CGI script.	4321695.cif