Information card for entry 4332686

Structure parameters

• Common name: Tripotassium triaquahexaformatooxotrichromium alpha-dodecatungstosilicate dodecahydrate
• Formula: C6 H36 Cr3 K3 O68 Si W12
• Calculated formula: C6 Cr3 K3 O68 Si W12
• SMILES: [K+].O.[K+].O.[O]=[W]1234O[W]567(=O)O[W]89(=O)(O1)O[W]1%10%11(=O)O[W]%12%13(O[W]%14%15([O]1%13[Si]1([O]479)[O]47[W]9%13(O5)(=O)O[W]5%16(O6)(=O)O[W]6(=O)(O[W](O8)(=O)(O5)(O%10)[O]1%166)(O%14)O[W]7(=O)(O%15)(O%13)O[W]4(O3)(O%12)(=O)O9)(O%11)=O)(O2)=O.C1=[O][Cr]234([O]5[Cr]6([OH2])(O1)([O]=CO2)[O]=CO[Cr]5([OH2])([O]=CO6)([O]=CO3)OC=[O]4)[OH2].O.O.O.O.O.[K+].O.O.O.O.O
• Title of publication: Recognition of Small Polar Molecules with an Ionic Crystal of α-Keggin-Type Polyoxometalate with a Macrocation
• Authors of publication: Uchida, Sayaka; Kawamoto, Ryosuke; Mizuno, Noritaka
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 13
• Pages of publication: 5136 - 5144
• a: 27.258 ± 0.004 Å
• b: 15.764 ± 0.006 Å
• c: 17.285 ± 0.004 Å
• α: 90°
• β: 102.73 ± 0.02°
• γ: 90°
• Cell volume: 7245 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1451
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No