Information card for entry 4332685

Structure parameters

• Formula: C6 Cr3 Na2 O70.5 P W12
• Calculated formula: C6 Cr3 Na2 O70.5 P W12
• SMILES: C1=[O][Cr]234([O]5[Cr]6([O]=CO[Cr]5([O]=CO2)([OH2])(OC=[O]6)OC=[O]3)(O1)([OH2])[O]=CO4)[OH2].O=[W]1234[O]56P78=[O][W]9%10%11(O[W]%12%13(=O)O[W](=O)(O[W]%14%15(=O)([O]%167[W]7%17(=O)(O[W]%186(O2)(O[W]26(=O)([O]%198[W](=O)(O%12)(O[W]%16(=O)(O%13)(O7)O%14)(O2)O[W]%19(=O)(O6)(O%11)O[W]5(O3)(O%10)(O%18)=O)O%17)=O)O%15)O4)(O9)O1)=O.[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.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: 15.324 ± 0.003 Å
• b: 16.398 ± 0.003 Å
• c: 16.788 ± 0.003 Å
• α: 60.391 ± 0.012°
• β: 70.93 ± 0.01°
• γ: 72.71 ± 0.02°
• Cell volume: 3418.7 ± 1.2 ų
• Cell temperature: 213.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.922
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No