Crystallography Open Database

Information card for entry 7029374

Preview

Coordinates	7029374.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 Cl I2 O4 S8
Calculated formula	C18 H14 Cl I2 O4 S8
SMILES	IC1=CSC(S1)=C1SC2=C(S1)CCC2.IC1=CSC(S1)=C1SC2=C(S1)CCC2.Cl(=O)(=O)(=O)[O-]
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	6.5088 ± 0.0001 Å
b	7.5585 ± 0.0001 Å
c	26.8252 ± 0.0003 Å
α	92.12 ± 0.001°
β	92.834 ± 0.001°
γ	106.558 ± 0.001°
Cell volume	1261.64 ± 0.03 Å³
Cell temperature	99.8 ± 0.6 K
Ambient diffraction temperature	99.8 ± 0.6 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	0.0311
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0234
Weighted residual factors for all reflections included in the refinement	0.0234
Goodness-of-fit parameter for all reflections included in the refinement	1.522
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179999 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/93.	7029374.cif
107136	2014-03-18	cif/ Adding structures of 7029370, 7029371, 7029372, 7029373, 7029374 via cif-deposit CGI script.	7029374.cif