Information card for entry 4317952

Structure parameters

• Common name: sandwich-type polyoxymetalate
• Formula: Fe2 H52 Na5 Ni2 O138 P4 W30
• Calculated formula: Fe2 Na5 Ni2 O138 P4 W30
• SMILES: [O]12=P34[O]56[W]789(=O)O[W]%10%11%12(=O)O[W]%131(O7)(=O)O[W]172(=O)O[W]26(O[W]6%14([O]4[W]4%15(O[W]5(O[W]([O]3%11)(O%12)(=O)(O4)O[W]345([O]%11=P%12%16[O]%17[Fe]%18%19%20%21[O]%22P%23%24=[O]%25[W]%26%27%28(O[W]%29%30%31([O]%32P%33%34=[O]%35[W]%36%37%38(O[W]%39%40%41([O]%42%33[W]%33(O%29)(O[W]%35(O%37)(=O)(O%31)O[W]%29%31([O]%24[W]%24(O%38)(O[W]%35%37%38([O]%23[W]%23(O[W]%43%44([O]%34[W](O%39)(O%44)(=O)(O%36)O%35)(O[W]%42(O[W]%32(O%30)(=O)(O%43)O[W]%25(=[O][Ni]%25([O]=%27)([O]%18[W]%18%27([O]%16[W](O[W]%11(O%10)(=O)(=[O][Ni]([O]%24[Fe]%10%17%22([O]=%31)[O]=[W]%11([O]%12[W](O%14)(O%18)([O]%25%10)(=O)O%11)(O%15)(O5)=O)([OH2])([O]=3)[O]%21%37)O4)(O%13)(O%27)(=O)=[O]%19)(O7)=O)[OH2])(O%28)(=O)O%23)(O%33)(=O)O%40)=O)(=[O]%20)(=O)O%38)=O)(=O)O%29)(=O)O%26)(=O)O%41)=O)=O)=O)=O)=O)(O8)(=O)O2)(=O)O6)(=O)O1)(=O)O9.[Na+].O.[Na+].O.O.O.[Na+].O.O.O.O.O.O.O.O.[Na+].O.O.O.[Na+].O.O.O.O.O.O.O.O
• Title of publication: Reactions of Trivacant Wells-Dawson Heteropolytungstates. Ionic Strength and Jahn-Teller Effects on Formation in Multi-Iron Complexes
• Authors of publication: Travis M. Anderson; Xuan Zhang; Kenneth I. Hardcastle; Craig L. Hill
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 2477 - 2488
• a: 13.781 ± 0.0018 Å
• b: 13.8779 ± 0.0018 Å
• c: 21.444 ± 0.003 Å
• α: 91.553 ± 0.002°
• β: 96.024 ± 0.002°
• γ: 118.48 ± 0.002°
• Cell volume: 3571 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1475
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.1852
• Weighted residual factors for all reflections included in the refinement: 0.1985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No