Crystallography Open Database

Information card for entry 4000027

Preview

Coordinates	4000027.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis(ethylenedithio)tetrathiafulvalenium pentafluorothiodifluoromethylsulfonate
Formula	C21 H16 F7 O3 S18
Calculated formula	C21 H16 F7 O3 S18
SMILES	C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.FC(S(F)(F)(F)(F)F)(S(=O)(=O)[O-])F
Title of publication	Comparison of the Crystal and Electronic Structures of Three 2:1 Salts of the Organic Donor Molecule BEDT-TTF with Pentafluorothiomethylsulfonate Anions SF~5~CH~2~SO~3~^-^, SF~5~CHFSO~3~^-^, and SF~5~CF~2~SO~3~^-^
Authors of publication	Ward, Brian H.; Schlueter, John A.; Geiser, Urs; Wang, H. Hau; Morales, Emilio; Parakka, James P.; Thomas, Seddon Y.; Williams, Jack M.; Nixon, Paul G.; Winter, R. W.; Gard, Gary L.; Koo, H.-J.; Whangbo, M.-H.
Journal of publication	Chemistry of Materials
Year of publication	2000
Journal volume	12
Journal issue	2
Pages of publication	343 - 351
a	7.6994 ± 0.0002 Å
b	13.1514 ± 0.0002 Å
c	17.6425 ± 0.0004 Å
α	81.323 ± 0.001°
β	87.416 ± 0.001°
γ	74.994 ± 0.001°
Cell volume	1705.74 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0653
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1161
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
178359 (current)	2016-03-19	cif/4/00/ (antanas@kurmis) Adding full bibliography and additional information from the original publication for entry 4000025, 4000026, 4000027.	4000027.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4000027.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4000027.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.	4000027.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.	4000027.cif
123	2008-02-18	15 CIFs fixed	4000027.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4000027.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4000027.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4000027.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4000027.cif