Crystallography Open Database

Information card for entry 7028188

Preview

Coordinates	7028188.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(η^5^C~5~H~4~CMe~3~)~2~W(C~3~S~5~)][tcnqf~4~], CH~3~CN
Chemical name	Bis (η^5^-tert-butylcyclopentadienyl)(4,5-disulfanyl-1,3-dithiole-2- thionato) tungsten (V) tetrafluoro-7,7,8,8-tetracyanoquinodimethane salt, acetonitrile solvate
Formula	C35 H29 F4 N5 S5 W
Calculated formula	C35 H29 F4 N5 S5 W
Title of publication	Syntheses and electrochemical characterization of heteroleptic cyclopentadienyl‒dithiolene d2 tungsten complexes. Structures and magnetic properties of charge-transfer salts †
Authors of publication	Jourdain, Isabelle V.; Fourmigué, Marc; Guyon, Fabrice; Amaudrut, Jacques
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1998
Journal issue	3
Pages of publication	483
a	7.956 ± 0.0013 Å
b	21.02 ± 0.003 Å
c	21.722 ± 0.004 Å
α	90°
β	96.39 ± 0.014°
γ	90°
Cell volume	3610.1 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0776
Residual factor for significantly intense reflections	0.036
Weighted residual factors for all reflections	0.0797
Weighted residual factors for significantly intense reflections	0.069
Goodness-of-fit parameter for all reflections	0.842
Goodness-of-fit parameter for significantly intense reflections	0.952
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
179987 (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 7/02/81.	7028188.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.	7028188.cif
99165	2014-01-30	cif/ Adding structures of 7028188, 7028189 via cif-deposit CGI script.	7028188.cif