Crystallography Open Database

Information card for entry 7204117

7204116 << 7204117 >> 7204118

Preview

Coordinates	7204117.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-iodo-4',5,5'-trimethyltetrathiafulvalene
Formula	C9 H9 I S4
Calculated formula	C8.742 H8.325 I0.999 S4
Title of publication	Synthesis and crystal engineering of new halogenated tetrathiafulvalene (TTF) derivatives and their charge transfer complexes and radical ion salts
Authors of publication	Batsanov, Andrei S.; Bryce, Martin R.; Chesney, Antony; Howard, Judith A. K.; John, Derek E.; Moore, Adrian J.; Wood, Clare L.; Gershtenman, Hagit; Becker, James Y.; Khodorkovsky, Vladimir Y.; Ellern, Arkady; Bernstein, Joel; Perepichka, Igor F.; Rotello, Vincent; Gray, Mark; Cuello, Alejandro O.
Journal of publication	Journal of Materials Chemistry
Year of publication	2001
Journal volume	11
Journal issue	9
Pages of publication	2181
a	6.225 ± 0.001 Å
b	15.209 ± 0.002 Å
c	6.766 ± 0.001 Å
α	90°
β	96.65 ± 0.01°
γ	90°
Cell volume	636.27 ± 0.16 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1238
Residual factor for significantly intense reflections	0.0782
Weighted residual factors for all reflections	0.2208
Weighted residual factors for significantly intense reflections	0.1643
Goodness-of-fit parameter for all reflections	1.272
Goodness-of-fit parameter for significantly intense reflections	1.243
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180372 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/41.	7204117.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.	7204117.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7204117.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7204117.cif
11752	2011-02-18	cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script.	7204117.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.	7204117.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/.	7204117.cif