Crystallography Open Database

Information card for entry 7232417

Preview

Coordinates	7232417.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C0 H0 Ca0 Co Cs11 K4 Na3 Nb12 O187 Si4 W36
Calculated formula	Co Cs11 K4 Na3 Nb12 O187 Si4 W36
SMILES	[W]1234(O[W]567([O]81[Nb]19(O2)(O[Nb]2%10%11%12O[W]%13%14(O[W]%15%16(=O)([O]%17%18[W]%19(=O)(O[W]%20%18(O%16)(O[W]%16%18%21([O]%22([W](O[Nb]%22(O1)(O2)(O[Nb]12%22%23O[Nb]%24%25%26(O[W]%27%28%29(O[W]%30%31(O1)(O[W]1%32(O[W]%33%34%35([O]%36%37[W]%38(O[W]%39(=O)(O%27)(O%24)[O]%25%29[Si]%37([O]%24%25[W]%27(O1)(O%33)(=O)O[W]%24(O[W]%25(O%28)(=O)(O%27)O%31)(O%38)(O%39)=O)[O]%22%30%32)(O[Nb]%36(=[O][Co]1([O]=%11)([OH2])([O]=[Nb]%11%22%24%25O[Nb]%27%28%29%30[O]%31%32[W]%33%36(O[W]%37%31(=O)(O[W]%31%38(O%11)(O[W]%11%39(=O)([O]%40%41[W]%42(=O)(O[W]%43%41(O%39)(O[W]%39%41%44([O]%45([W](O[Nb]%45(O%28)(O%22)(O[Nb]%22%28%45%46O[Nb]%47%48%49(O[W]%50%51%52(O[W]%53%54(O%22)(O[W]%22%55(O[W]%56%57%58([O]%59%60[W]%61(O[W]%62(=O)(O%50)(O%47)[O]%48%52[Si]%60([O]%47%48[W]%50(O%22)(O%56)(=O)O[W]%47(O[W]%48(O%51)(=O)(O%50)O%54)(O%61)(O%62)=O)[O]%45%53%55)(O[Nb]%59(=[O]1)(O%49)(O%28)O%58)(O%57)=O)O)(O%46)=O)=O)=O)O%29)O%41)(O%42)(O%33)(=O)O%44)[Si]%32%40[O]%24%31[W](=O)(O%25)(O%39)(O%38)O%43)=O)=O)(O%11)O%36)O%37)=O)O%30)(O%27)=O)[OH2])(O%26)(O2)O%35)(O%34)=O)=O)(O%23)=O)=O)=O)O9)O%18)(O%19)(O3)(=O)O%21)[Si]8%17[O]%10%13[W](=O)(O%12)(O%16)(O%14)O%20)=O)=O)(O%15)O4)O7)(O5)=O)O6)=O)=O.[Na+].[Na+].[Na+].[K+].[K+].[K+].[K+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Self-assembly and Li-ion storage performance of three new Nb/W mixed-addendum polyoxometalates based on the {SiNb3W9O40} clusters and transition-metal cations
Authors of publication	Wu, Hai-Yang; Huang, Min; Qin, Chao; Wang, Xin-Long; Hu, Hai; Huang, Peng; Su, Zhong-Min
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	12
Pages of publication	1862
a	12.999 ± 0.005 Å
b	19.174 ± 0.005 Å
c	20.681 ± 0.005 Å
α	77.303 ± 0.005°
β	75.251 ± 0.005°
γ	83.327 ± 0.005°
Cell volume	4853 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	11
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1152
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for significantly intense reflections	0.179
Weighted residual factors for all reflections included in the refinement	0.2085
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
223732 (current)	2019-11-07	cif/ Updating files of 7232415, 7232416, 7232417 Original log message: Adding full bibliography for 7232415--7232417.cif.	7232417.cif
213735	2019-02-21	cif/ Adding structures of 7232415, 7232416, 7232417 via cif-deposit CGI script.	7232417.cif