Information card for entry 2021256

Structure parameters

• Chemical name: Hexahydride tetrapotassium hexadecasodium (germanodecatungstato)(phosphononatungstato)tetrazirconate heptatriacontahydrate
• Formula: Ge2 H80 K4 Na16 O181 P2 W38 Zr4
• Calculated formula: Ge2 K4 Na16 O181 P2 W38 Zr4
• SMILES: [W]1234(O[W]567(O[W]89%10(O[W]%11%12(O[W]%13%14([O]%15%11[W]%11(O%12)(O%14)(O[W]%12%14([O]%168[W]8(O[Zr]%17%18%19(O[W]%20%21(O[Zr]%22%23(O[W]([O]%20%22[Ge]%15%16[O]47%19)(O%21)(O%11)(O%12)=O)(O%13)(O3)O[W]347(O[W]%11%12(O[W]%13%15%16(O[W]%19%20(O[W](O%13)([O]4=P4%13[O]%20[W]%20(O[W]%21%22(O[W](O3)(O%11)([O]%13%21)(O[Zr]3%11%13%21(O[W]%24%25%26(O[Zr]%27%28%29%30(O[W]%31%32%33(O[W]%34%35(O[W]%36%37%38(O[W]%39%40(O[W](O%36)([O]%32=P%32%36[O]%40[W]%40(O[W]%41(O[W](O%31)(O%34)([O]%36%41)(O%18)=O)(O[W](O%40)([O]%37%32)(O%35)(O%38)=O)(O%17)=O)(=O)(O%39)=O)(O%33)(O%27)=O)(=O)=O)=O)=O)=O)O[W]%17%18(O%24)(O[W]%24%27%31(O[W]%32%33([O]%34%35[W](O%11)(O%33)(O%26)(=O)O[W]%11%34(O[W]%26%33(O[W]%34(O3)(O[W]3(O[W](O%26)([O]%243[Ge]%35([O]%25%28%17)[O]%21%33%34)(O%11)(O%27)=O)(O%29)(O%31)=O)(=O)O%30)(O%13)=O)(O%32)=O)(O%18)=O)=O)=O)=O)O%22)=O)(O[W](O%20)([O]%154)(O%12)(O%16)=O)=O)(=O)(O%19)=O)(O7)(O%23)=O)(=O)=O)=O)=O)=O)(=O)O8)(O1)O6)(O%14)(=O)O%10)(O9)=O)=O)(O2)=O)(O5)=O)=O)=O)=O.[Na+].[K+].O.[K+].[K+].[K+].O.[Na+].[Na+].[Na+].O.[Na+].[Na+].O.[Na+].[Na+].O.[Na+].[Na+].[Na+].O.[Na+].[Na+].O.[Na+].[Na+].[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
• Title of publication: An unprecedented Zr-containing polyoxometalate tetramer with mixed trilacunary/dilacunary Keggin-type polyoxotungstate units
• Authors of publication: Zhang, Zhong; Wang, Yue-Lin; Yang, Guo-Yu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• a: 22.5605 ± 0.0013 Å
• b: 11.4578 ± 0.0006 Å
• c: 32.7134 ± 0.0013 Å
• α: 90°
• β: 95.172 ± 0.004°
• γ: 90°
• Cell volume: 8421.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.0829
• Weighted residual factors for significantly intense reflections: 0.1877
• Weighted residual factors for all reflections included in the refinement: 0.2054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes