Crystallography Open Database

Information card for entry 7029372

Preview

Coordinates	7029372.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 Cl I2 O4 S8
Calculated formula	C18 H14 Cl I2 O4 S8
Title of publication	Inter-layer charge disproportionation in the dual-layer organic metal (tTTF-I)2ClO4 with unsymmetrical IO halogen bond interactions.
Authors of publication	Shin, Kyoung-Soon; Jeannin, Olivier; Brezgunova, Mariya; Dahaoui, Slimane; Aubert, Emmanuel; Espinosa, Enrique; Auban-Senzier, Pascale; Swietlik, Roman; Frąckowiak, Arkadiusz; Fourmigué, Marc
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	14
Pages of publication	5280 - 5291
a	6.5484 ± 0.0014 Å
b	7.6879 ± 0.0011 Å
c	27.017 ± 0.006 Å
α	93.13 ± 0.014°
β	91.993 ± 0.019°
γ	106.415 ± 0.014°
Cell volume	1301 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7029372.cif
107136	2014-03-18	cif/ Adding structures of 7029370, 7029371, 7029372, 7029373, 7029374 via cif-deposit CGI script.	7029372.cif