Crystallography Open Database

Information card for entry 7102141

Preview

Coordinates	7102141.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tetra-(2,3,4-trifluorobenzoato-O,O')-tetracopper(I,I,I,I)
Chemical name	tetra-(2,3,4-trifluorobenzoato-O,O')-tetracopper(I,I,I,I)
Formula	C28 H8 Cu4 F12 O8
Calculated formula	C28 H8 Cu4 F12 O8
SMILES	O1[Cu]23[Cu]4([O]=C1c1c(c(c(cc1)F)F)F)OC(c1c(c(c(cc1)F)F)F)=[O][Cu]14[Cu]3([O]=C(c3c(c(c(cc3)F)F)F)O2)OC(c2c(c(c(cc2)F)F)F)=[O]1
Title of publication	Tetranuclear copper(I) clusters: impact of bridging carboxylate ligands on solid state structure and photoluminescence
Authors of publication	Sevryugina, Yulia; Hietsoi, Oleksandr; Petrukhina, Marina A.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2007
Journal issue	37
Pages of publication	3853 - 3855
a	15.7443 ± 0.0019 Å
b	16.574 ± 0.002 Å
c	21.682 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5658.1 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.0542
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0967
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
210725 (current)	2018-09-10	cif/7/ Updating bibliography in entries 7102140-7102142, 7113237-7113239. Marking entries 7113237-7113239 as duplicates of entries 7102140-7102142.	7102141.cif
180123	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/21.	7102141.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7102141.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7102141.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7102141.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' ) &	7102141.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7102141.cif
907	2009-11-23	cif/ Correcting unquoted string values starting with '['. The list of such COD entries was obtained from the PyCifRW parser error log: grep === ~/tests/pycifrw/all-cod-parse-errors.log \ \| awk '{print $2}' \ \| xargs perl -i -lpe "s/^(\s)_(.)(\s+)\[(.*)\$/\$1_\$2\$3'[\$4'/" The resulting entries were checked with 'vcif', 'cif_filter' (uses our CIFParser) and PyCifRW: svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 vcif -l 2048 svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 cif_filter > /dev/null svn st $(pwd) \ \| grep ^M \ \| awk '{print $NF}' \ \| sort \ \| xargs -n1 -iX sh -c 'cd ~/tests/pycifrw/; set -x; ./cif_reader.py X' No errors were found.	7102141.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	7102141.cif
403	2008-06-25	Comitting the Chem-Comm-2007/ CIF files with extracted structural data.	7102141.cif