Crystallography Open Database

Information card for entry 7241743

Preview

Coordinates	7241743.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H37 Cd Cl I4 S32
Calculated formula	C46 H37 Cd0.999 Cl I3.996 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	9.6448 ± 0.0009 Å
b	76.132 ± 0.0012 Å
c	9.7076 ± 0.001 Å
α	90°
β	90.2°
γ	90°
Cell volume	7128 ± 1 Å³
Cell temperature	185 ± 1 K
Ambient diffraction temperature	185.01 ± 0.1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.1493
Residual factor for significantly intense reflections	0.1263
Weighted residual factors for significantly intense reflections	0.3201
Weighted residual factors for all reflections included in the refinement	0.3429
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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.	7241743.cif