Crystallography Open Database

Information card for entry 1562985

Preview

Coordinates	1562985.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H85 B2 Cl Cu2 N16 O86 W24
Calculated formula	C88 H64 B2 Cl Cu2 N16 O86 W24
SMILES	[B]123[O]45[W]678(O[W]9%10%11(=O)O[W]%12%13(=O)(O[W]%14%15%16(O[W]%17%18(=O)(O9)O[W]9%19([O]%201[W]1%21(O[W]%22%20(O[W](O[W]4(O[W]5(=O)(O1)(O[W](=O)(O%21)(O%17)(O%10)[O]3%11%18)O8)(O6)(O%22)=O)(O%12)([O]2%13%15)(=O)O%16)(O9)=O)(=O)O%19)(O%14)=O)=O)O7)=O.c1c2ccc3ccc[n]4c3c2[n]([Cu]24([n]3c4c(ccc5ccc[n]2c45)ccc3)[Cl][Cu]23([n]4c5c(ccc6ccc[n]2c56)ccc4)[n]2cccc4ccc5ccc[n]3c5c24)cc1.n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1.O.O.O.[B]123[O]45[W]678(O[W]9%10%11(=O)O[W]%12%13(=O)(O[W]%14%15%16(O[W]%17%18(=O)(O9)O[W]9%19([O]%201[W]1%21(O[W]%22%20(O[W](O[W]4(O[W]5(=O)(O1)(O[W](=O)(O%21)(O%17)(O%10)[O]3%11%18)O8)(O6)(O%22)=O)(O%15)(O%12)([O]2%13%16)=O)(O9)=O)(=O)O%19)(O%14)=O)=O)O7)=O.n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1.O.O.O
Title of publication	First examples of hybrids based on polyoxometalates, metal halide clusters and organic ligands
Authors of publication	Wang, La-Mei; Fan, Yong; Wang, Yan; Xiao, Li-Na; Hu, Yang-Yang; Peng, Yu; Wang, Tie-Gang; Gao, Zhong-Min; Zheng, Da-Fang; Cui, Xiao-Bing; Xu, Ji-Qing
Journal of publication	Journal of Solid State Chemistry
Year of publication	2012
Journal volume	191
Pages of publication	257 - 262
a	12.044 ± 0.002 Å
b	12.814 ± 0.003 Å
c	23.915 ± 0.005 Å
α	100 ± 0.03°
β	91.58 ± 0.03°
γ	115.88 ± 0.03°
Cell volume	3247.9 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0864
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1328
Weighted residual factors for all reflections included in the refinement	0.1457
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
265626 (current)	2021-05-31	cif/ Adding structures of 1562985, 1562986 via cif-deposit CGI script.	1562985.cif