Crystallography Open Database

Information card for entry 7209537

7209536 << 7209537 >> 7209538

Preview

Coordinates	7209537.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(DIP)3(PF6)0.63(2-PrOH)0.92
Formula	C26.76 H13.36 F3.78 I6 N6 O0.92 P0.63 S12
Calculated formula	C38.98 H6 F3 I6 N6 P0.5 S12
Title of publication	Solvent dependence of crystal morphology, donor/anion ratio and electrical conductivity in a series of hexagonal supramolecular organic conductors based on diiodo(pyrazino)tetrathiafulvalene (DIP)
Authors of publication	Imakubo, Tatsuro; Murayama, Ryosuke
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	16
Pages of publication	3072
a	20.0545 ± 0.0008 Å
b	20.0545 ± 0.0008 Å
c	7.1733 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	2498.5 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	193
Hermann-Mauguin space group symbol	P 63/m c m
Hall space group symbol	-P 6c 2
Residual factor for all reflections	0.0495
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1103
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	1.287
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
180426 (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 7/20/95.	7209537.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 {}'	7209537.cif
86014	2013-05-09	cif/ Adding structures of 7209535, 7209536, 7209537, 7209538, 7209539 via cif-deposit CGI script.	7209537.cif