Crystallography Open Database

Information card for entry 7047692

Preview

Coordinates	7047692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cu14 H62 Na9 O195 Si4 Te10 W36
Calculated formula	Cu14 Na9 O175.5 Si4 Te10 W36
SMILES	O1[W]234(=O)=[O][Cu]567[O]8[Cu]9%10[O]6[Te]6[O]%11[Cu]%12%13[O]%14[Cu]%15%16%17[O]%18[Cu]%19%20[O]%15[Te]%15[O]%13[Cu]%13%11[O]%11[Te](O[Cu]%21%22O[W]%23%24(O[W]%25(O2)(=O)(O[W]21(O[W]1%26([O]%27[Si]8([O]4%25)[O]48[W]%25(O3)(=[O]5)(=O)O[W]4(O[W]8(O[W]%27(O1)(O9)(O%24)=O)(=[O][Te]1(=O)[O]=[W]345([O]89[Si]%24%27[O]%28[Cu]%29([O]6[Cu]6%28([O]=[W]%28%30%31([O]%32%24[W]%24%33(O[W]%34%32(O%31)(=O)O[W]9(=O)(O[W]9%31([O]%32%27[W](=[O]%29)(O9)(O3)(O[W]%32(=[O][Cu](O[Te]%14=O)(O[Te](O%22)=O)[O]=%24)(O%33)(O%31)=O)=O)(O%34)=O)(O4)O[W]8(=O)(O%28)(=[O]6)O5)(O%30)=O)=O)[O]%12[Te](O[Cu]34O[Te](O[Cu]5([O]=[W]68(O[W]9%12(O[W]%14%22%24(O[W]%27(O[W]%28%29([O]%30[W]%31(O[W]%32%33%34(O[W]%35(O[W]%36(O%22)(=[O][Cu]%22%11([O]=%14)[O]([Cu]([O]=%31)([O]%15%22)[O]%20[Te]([O]=%33)([O]=[W]%11%14%15([O]%20%22[Si]%31%18[O]%18%33[W]%37%38(O[W]%22(=O)(O%15)(=[O]%17)O[W]%15%20(O[W]%17%33(O[W]%18(O%37)(=[O]4)(O[W]4%18([O]%20%31[W](=[O]%19)(O[W]%20(O%17)(O%15)(O%18)=O)(O%11)(O4)=O)(=[O]3)=O)=O)(O%38)=O)(=O)O%14)(=O)=[O]%16)=O)=O)[Si]%30([O]%12%24)[O]%32%35%36)(=O)O%34)(O%29)(=O)O%27)=O)(O%28)(O8)=O)(=O)O6)(O9)=O)=O)(=O)=[O]5)=O)O[Te]([O]7%13)=O)=O)=O)[O]%101)=O)(O%25)=O)(O%26)(=O)O2)(=O)O%23)=O)=[O]%21)=O)=O.[Na+].O.O.[Na+].O.O.[Na+].[Na+].[Na+].O.O.[Na+].O.O.O.[Na+].[Na+].[Na+].O.O.O
Title of publication	An unprecedented {CuTe} core incorporated in a 36-tungsto-4-silicate polyoxometalate with visible light-driven catalytic hydrogen evolution activity.
Authors of publication	Chen, Wei-Chao; Wu, Si-Tong; Qin, Chao; Wang, Xin-Long; Shao, Kui-Zhan; Su, Zhong-Min; Wang, En-Bo
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	46
Pages of publication	16403 - 16407
a	34.7169 ± 0.0013 Å
b	34.7169 ± 0.0013 Å
c	45.3651 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	54677 ± 4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	122
Hermann-Mauguin space group symbol	I -4 2 d
Hall space group symbol	I -4 2bw
Residual factor for all reflections	0.0886
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.133
Weighted residual factors for all reflections included in the refinement	0.1521
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
229636 (current)	2019-11-17	cif/ Updating files of 7047692 Original log message: Adding full bibliography for 7047692.cif.	7047692.cif
211290	2018-10-03	cif/ Adding structures of 7047692 via cif-deposit CGI script.	7047692.cif