Crystallography Open Database

Information card for entry 7203946

7203945 << 7203946 >> 7203947

Preview

Coordinates	7203946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 Cl O4 S12
Calculated formula	C15 H8 Cl O4 S12
Title of publication	First radical cation salts from the symmetrical outer S‐position isomer of BEDT-TTF
Authors of publication	Le Moustarder, S.; Hudhomme, P.; Durand, C.; Mercier, N.; Azcondo, M. T.; Delhaes, P.; Riou, A.; Gorgues, A.
Journal of publication	Journal of Materials Chemistry
Year of publication	2000
Journal volume	10
Journal issue	3
Pages of publication	617
a	11.953 ± 0.004 Å
b	14.701 ± 0.002 Å
c	13.917 ± 0.004 Å
α	90°
β	93.77 ± 0.02°
γ	90°
Cell volume	2440.2 ± 1.1 Å³
Cell temperature	294 K
Ambient diffraction temperature	294 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	0.067
Residual factor for significantly intense reflections	0.051
Weighted residual factors for all reflections	0.086
Weighted residual factors for significantly intense reflections	0.08
Goodness-of-fit parameter for all reflections	2.229
Goodness-of-fit parameter for significantly intense reflections	2.122
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288529 (current)	2023-12-23	Corrected the ATOM_TYPE loop in entry 7203946 by removing the '_atom_type_description' data name.	7203946.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7203946.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.	7203946.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 {}'	7203946.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203946.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203946.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' ) &	7203946.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/.	7203946.cif