Crystallography Open Database

Information card for entry 8104858

Preview

Coordinates	8104858.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H48 Br5 Cu4 Gd O8 S12 W
Calculated formula	C16 H48 Br5 Cu4 Gd O8 S12 W
SMILES	[W]1234567[Cu]8(Br)[S]4[Cu]42([Br][Cu]3(Br)([S]58)S74[Cu]1(Br)S6)Br.[Gd]([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)[O]=S(C)C
Title of publication	Synthesis and crystal structure of oktakis(dimethylsulphoxide-κ1 O)gadolinium(III) [tetrabromido-μ2-bromido-μ2-sulfido-di-μ3-sulfido-μ4-sulfido-tetracopper(I)-tungsten(VI)], C16H48O8S12Br5Cu4GdW
Authors of publication	Ye, Yunfeng; Tang, Guodong; Qian, Jun
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	2
Pages of publication	455 - 457
a	11.576 ± 0.002 Å
b	12.407 ± 0.003 Å
c	17.582 ± 0.003 Å
α	90°
β	100.76 ± 0.03°
γ	90°
Cell volume	2480.8 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1148
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273972 (current)	2022-03-25	cif/ Adding structures of 8104858 via cif-deposit CGI script.	8104858.cif