Crystallography Open Database

Information card for entry 7059178

Preview

Coordinates	7059178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H6 I3 Pb1.3 S4
Calculated formula	C4 H6 I3 Pb1.3 S4
Title of publication	(TMT‒TTF)[Pb2.6/3□0.4/3I2]3: a TTF-intercalated two-dimensional hybrid lead iodide: crystal structure and properties
Authors of publication	Yin, Wen-Yu; Weng, Yi-Gang; Jiang, Miao; Yu, Shuai-Kang; Zhu, Qin-Yu; Dai, Jie
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	4
Pages of publication	1263 - 1268
a	19.5549 ± 0.0014 Å
b	4.5007 ± 0.0002 Å
c	19.9119 ± 0.0009 Å
α	90°
β	119.005 ± 0.0014°
γ	90°
Cell volume	1532.66 ± 0.15 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	I 1 2/m 1
Hall space group symbol	-I 2y
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0544
Weighted residual factors for all reflections included in the refinement	0.0575
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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