Information card for entry 4312017

Structure parameters

• Formula: Fe6 H80.2 K4 Na7 O112.6 Si2 W18
• Calculated formula: Fe6 K4 Na7 O112.6 Si2 W18
• SMILES: [Fe]12345[O]=[W]678(=O)O[W]9%10%11(=O)O[W]%12%13%14(=O)O[W]%15%16(=O)(O9)O[W]9%17%18(=O)O[W]%19%20(=O)(O%13)O[W](=O)(O%12)(O7)(=[O]1)[O]48[Si]1([O]%11%14%16)[O]%18%20[Fe]4([O]=%19)([O]=%17)(O2)O[Fe]27([O]=[W]8(=O)(O%15)(O9)O[W](=O)(O%10)(O6)(=[O]2)[O]178)(O3)O[Fe]1236[O]=[W]789(=O)O[W]%10%11%12(=O)O[W]%13%14%15(=O)O[W]%16%17(=O)(O%10)O[W]%10(=O)(O[W]%18%19(=O)(O%16)O[W]%16%20(=O)(O%13)O[W]%13%21(=O)(O%14)O[W]%14(=O)(O%11)(O7)=[O][Fe]7([O]=%13)(O[Fe](O4)([O]=%18)([O]=%16)(O3)[O]%19%20[Si]([O]%12%15%17)([O]%21%147)[O]69%10)(O2)O5)(O8)O1.[K+].[K+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.[K+].[K+].[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
• Title of publication: Multi-Iron Silicotungstates: Synthesis, Characterization, and Stability Studies of Polyoxometalate Dimers
• Authors of publication: Travis M. Anderson; Wade A. Neiwert; Kenneth I. Hardcastle; Craig L. Hill
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 7353 - 7358
• a: 22.454 ± 0.002 Å
• b: 12.3872 ± 0.0012 Å
• c: 37.421 ± 0.002 Å
• α: 90°
• β: 100.107 ± 0.008°
• γ: 90°
• Cell volume: 10246.8 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No