Crystallography Open Database

Information card for entry 1558789

Preview

Coordinates	1558789.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	B2 H129 Na9 O216 Si4 W40 Zr8
Calculated formula	B2 Na9 O216 Si4 W40 Zr8
SMILES	[Zr]123456O[Zr]789%10(O1)[O]1%11[Si]%12%13[O]%14%15[W]%16%17(O[W]%18%19([O]%12[W]%12%20(O[W]%21%22%23(O[W]%24%25%26(=[O][Zr]%27%28(O[Zr]%29%30%31(O%27)([O]%28B([O-])[O-])O=[W]%27%28%32(O[W]%33%34(O[W]%35%36%37(O[W]%38%39%40(O[W]%41(O%28)(=[O][Zr]%28%42%43(O[Zr]%44%45%46%47(O%28)[O]=[W]%28%48%49(O[W]%50%51%52(O[W]%53%54(=[O]%44)(O[W]%44%55(O[W]%56%57%58(=O)O[W]%59%60%61(O[W]([O]%28%50[Si]%28%50[O]%60[W](=[O]%45)(O%49)(O%61)(=[O][Zr]%45%49%60(O[Zr]%61%62%63(O%45)([O]%49B([O-])[O-])[O]=[W]%45%49%64([O]%65%66[Si]%67%68[O]%69%70[W]%71%72(O[W]%73%74%69(O[W]%69%70(O[W]%70(O[W](=[O]%61)(=O)(O%49)(=[O]3)[O]6%68%70)(O[W]%66(O%45)(O[W]%65(O%64)(O%74)(O[W]3(=[O]%63)(=O)(O%73)O[W](O%71)(=[O]2)(=O)(=[O]%62)[O]%673)=O)(=O)O%69)(=[O]4)=O)(O%72)=O)=O)(=O)=[O]5)=O)([O]=[W](O[W](=[O]%60)(=[O]%46)([O]%47%53%28)(=O)O%54)(O%44)([O]%55%56%50)(O%58)=O)[O]=%59)=O)(O%48)(O%57)(O%51)=O)=O)(O%52)=O)=O)=O)=O)([O]=%27)[O]23[Si]([O]%32%33)([O]%35%40%41)[O]45[W]6%27(O[W]3(=[O]%30)(O[W]2(O[W]4(O[W]5(O6)(O%34)(O%36)=O)(O%38)(O%27)=O)(O%39)(=O)=[O]%43)(=[O]%42)=O)(=[O]%31)=O)(=O)O%37)=O)=O)(=[O]%29)=O)=O)([O]=%20)([O]=[W]1(O[W]1%11(O[W](O%25)([O]%13%21%26)(O%22)(O[W]%15(O%16)(O1)(O[W]%14(O%12)(O%17)(=O)O%23)=O)=O)(=[O]8)=O)(O%24)(=[O]%10)=O)[O]=%18)=O)=O)(O%19)=O)(=O)=[O]9)(=[O]7)=O.[Na+].[Na+].O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O.[Na+].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.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Three ring-shaped Zr(iv)-substituted silicotungstates: syntheses, structures and their properties.
Authors of publication	Zhang, Zhong; Wang, Yue-Lin; Liu, Yan; Huang, Sheng-Li; Yang, Guo-Yu
Journal of publication	Nanoscale
Year of publication	2020
Journal volume	12
Journal issue	35
Pages of publication	18333 - 18341
a	22.7995 ± 0.0008 Å
b	23.4951 ± 0.0009 Å
c	24.1703 ± 0.0006 Å
α	93.532 ± 0.002°
β	96.446 ± 0.002°
γ	99.054 ± 0.003°
Cell volume	12663.8 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1256
Residual factor for significantly intense reflections	0.0809
Weighted residual factors for significantly intense reflections	0.221
Weighted residual factors for all reflections included in the refinement	0.2583
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
257630 (current)	2020-10-06	cif/ Updating files of 1558789, 1558790, 1558791 Original log message: Adding full bibliography for 1558789--1558791.cif.	1558789.cif
254852	2020-08-06	cif/ Adding structures of 1558789, 1558790, 1558791 via cif-deposit CGI script.	1558789.cif