Crystallography Open Database

Information card for entry 7063818

Preview

Coordinates	7063818.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H178 Cu22 I6 N12 O Se26
Calculated formula	C88 H178 Cu22 I6 N12 O Se26
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	13.6427 ± 0.0007 Å
b	24.2123 ± 0.0012 Å
c	24.7855 ± 0.0012 Å
α	100.98 ± 0.0011°
β	102.459 ± 0.0011°
γ	91.9866 ± 0.0012°
Cell volume	7823.5 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0777
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.1558
Weighted residual factors for all reflections included in the refinement	0.1709
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301075 (current)	2025-07-06	cif/ Updating files of 7063816, 7063817, 7063818 Original log message: Adding full bibliography for 7063816--7063818.cif.	7063818.cif
299777	2025-05-22	cif/ Adding structures of 7063816, 7063817, 7063818 via cif-deposit CGI script.	7063818.cif