Crystallography Open Database

Information card for entry 7102140

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Coordinates	7102140.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tetra-(3-fluorobenzoato-O,O')-tetracopper(I,I,I,I)
Chemical name	tetra-(3-fluorobenzoato-O,O')-tetracopper(I,I,I,I)
Formula	C28 H16 Cu4 F4 O8
Calculated formula	C28 H16 Cu4 F4 O8
SMILES	C1(c2cc(ccc2)F)=[O][Cu]234OC(c5cccc(F)c5)=[O][Cu]54OC(c4cc(ccc4)F)=[O][Cu]435[Cu]2(O1)[O]=C(c1cc(F)ccc1)O4
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	17.1591 ± 0.0018 Å
b	16.0078 ± 0.0016 Å
c	12.3894 ± 0.0013 Å
α	90°
β	129.578 ± 0.001°
γ	90°
Cell volume	2623 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0933
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1162
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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.	7102140.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.	7102140.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"	7102140.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7102140.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7102140.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' ) &	7102140.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.	7102140.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.	7102140.cif
403	2008-06-25	Comitting the Chem-Comm-2007/ CIF files with extracted structural data.	7102140.cif