Crystallography Open Database

Information card for entry 7241744

Preview

Coordinates	7241744.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H37 Cd Cl I4 S32
Calculated formula	C46 H37 Cd Cl I4 S32
Title of publication	Phase transformations of iodine-containing dual-layered conductor θ-(ET)4CdI4(PhCl) upon cooling
Authors of publication	Shilov, Gennadii V.; Zhilyaeva, Elena I.; Flakina, Alexandra M.; Aldoshin, Sergey M.; Konarev, Dmitri V.; Lyubovskii, Rustem B.; Lyubovskaya, Rimma N.
Journal of publication	CrystEngComm
Year of publication	2020
Journal volume	22
Journal issue	46
Pages of publication	8054 - 8062
a	9.5531 ± 0.0008 Å
b	9.7052 ± 0.0008 Å
c	76.0688 ± 0.001 Å
α	89.884 ± 0.004°
β	89.917 ± 0.004°
γ	89.798 ± 0.007°
Cell volume	7052.6 ± 0.8 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	I -1
Hall space group symbol	-I 1
Residual factor for all reflections	0.1281
Residual factor for significantly intense reflections	0.1021
Weighted residual factors for significantly intense reflections	0.2609
Weighted residual factors for all reflections included in the refinement	0.2897
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
259733 (current)	2020-12-10	cif/ Adding structures of 7241742, 7241743, 7241744 via cif-deposit CGI script.	7241744.cif