Crystallography Open Database

Information card for entry 1562567

Preview

Coordinates	1562567.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H92 Cu9 Ge2 N16 Na2 O76 W18
Calculated formula	C24 H80 Cu9 Ge2 N16 Na2 O76 W18
SMILES	[Na]123([OH2])[O]45[W]678([O]9%10[W]%11%12(=O)(O[W]%139(O[W]9%14%15(O[W]%16%17(O%11)(O[W]%11%18(O%12)(=O)O[W]%12%19%20([O]%21%18[W](O%11)(O8)(=O)([O]8%11[Cu]%18%22%23%24[O]%19[Na]%19%25([O]%20[W]%20([O]9%16[Ge]%10%21[O]9%18[Cu]%10%16([OH2])([O]%15[Cu]%15%18([O]%13[Cu]%13%2159[O]%16%18[W]59(O[W]%16%18(O[W]%26%27(=O)O[W]%28%29(O[Ge]%30%31O[W](O%16)(O9)(=O)([O]1%13)[O]2[W]12(O%30)(O[W](O%27)(O%18)(=O)O[W](=O)(O1)([O]([Cu]18([O]%22%29)[NH2]C[C@H]([NH2]1)C)[Cu]4%11([OH2])([O]32)[O]%24%21%31)O%28)=O)(=O)O[W](O%26)(=O)([O]%23%25%10)O5)=O)=O)[NH2]C[C@@H]([NH2]%15)C)[O]%19%20)(O%17)(O%14)=O)[OH2])O%12)=O)=O)=O)(=O)O7)O6)=O.[Cu]12([NH2][C@H](C[NH2]1)C)[NH2][C@@H](C[NH2]2)C.O.O.[Cu]12([NH2]C[C@H]([NH2]2)C)[NH2]C[C@H]([NH2]1)C.O.O.[Cu]12([NH2]C[C@@H]([NH2]2)C)[NH2]C[C@@H]([NH2]1)C
Title of publication	Synthesis, characterization, magnetic and electrochemical properties of a new 3D hexa-copper-substituted germanotungstate
Authors of publication	Li, Yanzhou; Luo, Jie; Zhang, Yanting; Zhao, Junwei; Chen, Lijuan; Ma, Pengtao; Niu, Jingyang
Journal of publication	Journal of Solid State Chemistry
Year of publication	2013
Journal volume	205
Pages of publication	82 - 90
a	13.5657 ± 0.001 Å
b	31.929 ± 0.003 Å
c	12.1817 ± 0.0009 Å
α	90°
β	113.842 ± 0.001°
γ	90°
Cell volume	4826.1 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0871
Residual factor for significantly intense reflections	0.0704
Weighted residual factors for significantly intense reflections	0.1579
Weighted residual factors for all reflections included in the refinement	0.1639
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
265258 (current)	2021-05-17	cif/ Adding structures of 1562567 via cif-deposit CGI script.	1562567.cif