Information card for entry 4317949

Structure parameters

• Formula: Cl2 Fe3 H0 Na5.93 O88 P2 W15
• Calculated formula: Cl2 Fe3 Na5.66 O88 P2 W15
• SMILES: Cl[Fe]1234[O]56[Fe]78(Cl)(O1)O[Fe]15(O2)([O]=[W]259([O]%10=P%116[O]6[W]%12%13(=[O]3)(=O)O[W]36(=[O]7)(=O)O[W]%10(=[O]8)(=O)(O2)O[W]267([O]8=P%10%14[O]%15%16[W]%17%18%19(O[W]%20%21([O]%10[W](O3)(O%20)(=O)(O2)O[W]%15(O7)(O%18)(=O)O[W]2%16(O[W]8(O9)(O6)(=O)O[W]36([O]%14[W](O[W]7([O]%11[W](=[O]1)(O5)(=O)(O7)O3)(=[O]4)(=O)O%12)(O6)(=O)(O%21)O%17)(=O)O2)(=O)O%19)(O%13)=O)=O)=O)=O)[OH2].[Na+].[Na+].[Na+].[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
• 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: 13.343 ± 0.0015 Å
• b: 28.535 ± 0.003 Å
• c: 21.574 ± 0.002 Å
• α: 90°
• β: 92.139 ± 0.002°
• γ: 90°
• Cell volume: 8208.4 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.2351
• Weighted residual factors for all reflections included in the refinement: 0.2488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No