Crystallography Open Database

Information card for entry 7049804

Preview

Coordinates	7049804.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30.5 H34.5 Cu4 N7.5 O1.5 S4 W
Calculated formula	C26 H24 Cu4 N6 S4 W
Title of publication	A 3D [WS<sub>4</sub>Cu<sub>4</sub>]<sup>2+</sup> cluster-based material with high iodine uptake capability.
Authors of publication	Liu, Meng-Di; Abrahams, Brendan F.; Ren, Zhi-Gang; Lang, Jian-Ping
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	20
Pages of publication	6695 - 6699
a	30.6564 ± 0.0016 Å
b	30.6564 ± 0.0016 Å
c	30.6564 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	28811 ± 3 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 2 K
Number of distinct elements	7
Space group number	230
Hermann-Mauguin space group symbol	I a -3 d
Hall space group symbol	-I 4bd 2c 3
Residual factor for all reflections	0.1081
Residual factor for significantly intense reflections	0.0753
Weighted residual factors for significantly intense reflections	0.1945
Weighted residual factors for all reflections included in the refinement	0.2442
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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