Crystallography Open Database

Information card for entry 7027203

Preview

Coordinates	7027203.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[TTF(CH~2~OH)~4~]^2^Mo~6~O~19~
Chemical name	Bis[tetrakis-3,4,3',4'-(hydroxymethyl)tetrathiafulvalenium] nonadecaoxohexamolybdate(VI)
Formula	C20 H24 Mo6 O27 S8
Calculated formula	C20 H24 Mo6 O27 S8
SMILES	O=[Mo]1234O[Mo]567(=O)O[Mo]89%10(=O)O[Mo]%11(O1)(=O)([O]258[Mo](=O)(O[Mo](=O)(O9)(O3)O%11)(O4)(O%10)O6)O7.C1(=C(CO)SC(S1)=C1SC(=C(CO)S1)CO)CO.S1C(SC(=C1CO)CO)=C1SC(=C(CO)S1)CO
Title of publication	Relative basicities of the oxygen atoms of the Linquist polyoxometalate [Mo6O19]2− and their recognition by hydroxyl groups in radical cation salts based on functionalized tetrathiafulvalene π donors
Authors of publication	Dolbecq, Anne; Guirauden, Aude; Fourmigué, Marc; Boubekeur, Kamal; Batail, Patrick; Rohmer, Marie-Madeleine; Bénard, Marc; Coulon, Claude; Sallé, Marc; Blanchard, Philippe
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	8
Pages of publication	1241
a	8.668 ± 0.002 Å
b	10.862 ± 0.002 Å
c	11.478 ± 0.002 Å
α	69.58 ± 0.03°
β	83.28 ± 0.03°
γ	77 ± 0.03°
Cell volume	985.9 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0445
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for all reflections	0.0446
Weighted residual factors for significantly intense reflections	0.0403
Goodness-of-fit parameter for all reflections	0.89
Goodness-of-fit parameter for significantly intense reflections	0.962
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
179978 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/72.	7027203.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.	7027203.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 {}'	7027203.cif
95148	2014-01-28	cif/ Adding structures of 7027201, 7027202, 7027203 via cif-deposit CGI script.	7027203.cif