Crystallography Open Database

Information card for entry 7241742

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Coordinates	7241742.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	9.7369 ± 0.0003 Å
b	9.7369 ± 0.0003 Å
c	76.074 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	7212.4 ± 0.4 Å³
Cell temperature	220 ± 1 K
Ambient diffraction temperature	220 ± 1 K
Number of distinct elements	6
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0743
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1199
Goodness-of-fit parameter for all reflections included in the refinement	1.178
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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