Crystallography Open Database

Information card for entry 2105777

Preview

Coordinates	2105777.cif
Original IUCr paper	HTML

Structure parameters

Formula	C8 H4 I2 S6
Calculated formula	C8 H4 I2 S6
Title of publication	C—I···NC halogen bonding in two polymorphs of the mixed-valence 2:1 charge-transfer salt (EDT-TTF-I~2~)~2~(TCNQF~4~), with segregated <i>versus</i> alternated stacks
Authors of publication	Lieffrig, Julien; Jeannin, Olivier; Vacher, Antoine; Lorcy, Dominique; Auban-Senzier, Pascale; Fourmigué, Marc
Journal of publication	Acta Crystallographica Section B
Year of publication	2014
Journal volume	70
Journal issue	1
Pages of publication	141 - 148
a	17.3371 ± 0.0005 Å
b	12.6274 ± 0.0004 Å
c	6.3276 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1385.25 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0231
Residual factor for significantly intense reflections	0.0219
Weighted residual factors for significantly intense reflections	0.0426
Weighted residual factors for all reflections included in the refinement	0.043
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105777.cif
107919	2014-03-23	cif/ hkl/ Adding structures of 2105776, 2105777, 2105778, 2105779 via cif-deposit CGI script.	2105777.cif