Information card for entry 1558791

Structure parameters

• Formula: C12 H88 N8 O168 Si4 W40 Zr8
• Calculated formula: C6 N4 O162 Si4 W40 Zr8
• SMILES: C(CC[NH3+])[NH3+].[OH]1[Zr]23456[OH][Zr]789%101[O]1[Si]%11%12[O]%13%14[W]%15%16%17(=O)O[W]%18%13(O[W]%13%19(O[W]%20(O%15)(O[W]%15(O%16)(O[W]%16%21(O[W]%22(O[W](O[W]1(O[W]([O]%12%13)(O%20)(O%19)(O%16)=O)(O%21)(=[O]%10)=O)(=[O][Zr]1%14([OH][Zr]%10%12%13%14([OH]1)[O]1%16[W]%19%20(O[W]%21%23%24(O[W]%25%26(O[W]%27%28(O[W]%29%30%31(O[W]1(O[W](O%29)(O%21)(O%26)(=O)[O]%23[Si]%16([O]1[W]%16(O%27)(O%25)(O[W](O[W](O%31)(O%28)(=[O]%10)=O)(=[O]%14)(=[O][Zr]%101([OH][Zr]1%14%21%23([O]=[W]%25%26%27([O]%28%29[Si]%31%32O[W]%33%34%35(O[W]%36%37(O[W]%38(O%26)([O]%31[W]%26(O%37)(O%38)(O[W]%31(O%34)(O[W]%34(O%35)(=[O][Zr]%35%29([OH][Zr]%29%37%38%39([OH]%35)[O]%35%40[W]%41(O[W]%42%43(O[W]%44%45(O[W]%46%47(O[W]%48%49%50(O[W]%35(O[W](O%48)(O%42)(O%45)(=O)[O]%43[Si]%40([O]2[W](O%46)(O%44)(=[O]4)(O[W](O[W](O%50)(O%47)(=[O]%29)=O)(=[O]%39)(=[O]3)=O)=O)O%49)(=[O]%37)(O%41)=O)=O)=O)=O)(=[O]6)=O)(=[O]%38)(=[O]5)=O)([O]=%27)([O]=[W]%28(O%25)(O%36)(O%33)=O)[O]=[W](O%34)(O[W](O%26)(O%31)([O]%14%32)(=[O]%23)=O)(=[O]%21)=O)=O)=O)=O)(=[O]1)=O)=O)=O)=O)[OH]%10)([O]=%16)([O]=%20)[O]=%24)=O)=O)O%30)(=[O]%12)(O%19)=O)=O)=O)=O)=O)(=[O]%13)=O)([O]=%22)([O]=%18)[O]=%17)(=[O]7)=O)(O%15)=O)=O)(O%11)=O)=O)(=[O]9)=O)(=[O]8)=O.O.C(CC[NH3+])[NH3+].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: 11.7819 ± 0.0002 Å
• b: 20.9415 ± 0.0005 Å
• c: 21.9893 ± 0.0006 Å
• α: 67.484 ± 0.002°
• β: 82.137 ± 0.002°
• γ: 88.158 ± 0.002°
• Cell volume: 4963.5 ± 0.2 ų
• 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: 0.0943
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.2037
• Weighted residual factors for all reflections included in the refinement: 0.2197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No