Crystallography Open Database

Information card for entry 7063817

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Coordinates	7063817.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H208 Cu11 I3 N6 O10 Se13
Calculated formula	C54 H108 Cu11 I3 N6 Se13
Title of publication	Chalcogenide-centered Cu11 clusters heteroleptically passivated by dichalcogenolates and iodo ligands
Authors of publication	Brocha Silalahi, Rhone P.; Kuo, Yu-Te; Chiu, Tzu-Hao; Pillay, Michael N.; Liu, C. W.
Journal of publication	New Journal of Chemistry
Year of publication	2025
Journal volume	49
Journal issue	23
Pages of publication	9965 - 9972
a	19.4684 ± 0.0011 Å
b	19.4684 ± 0.0011 Å
c	42.649 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	13999.1 ± 1.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0554
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1021
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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