Information card for entry 4319087

Structure parameters

• Formula: Al H22 Mo6 Na3 O32
• Calculated formula: Al H22 Mo6 Na3 O32
• SMILES: [Mo]123([OH]4[Mo]5(O2)(=O)(=O)O[Mo]26([OH]7[Al]894([OH]4[Mo](O[Mo]%104([OH]8[Mo]7(O6)(O%10)(=O)=O)(=O)=O)(=O)(O1)(=O)[OH]39)[OH]52)(=O)=O)(=O)=O.[Na+].[Na+].O.O.O.O.[Na+].O.O.O.O
• Title of publication: Identification of a Near-Linear Supramolecular Water Dimer, (H2O)2, in the Channel of an Inorganic Framework Material
• Authors of publication: Sathi Manikumari; Vaddypally Shivaiah; Samar K. Das
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 6953 - 6955
• a: 12.0618 ± 0.0003 Å
• b: 13.157 ± 0.0004 Å
• c: 14.1563 ± 0.0004 Å
• α: 80.785 ± 0.001°
• β: 75.266 ± 0.001°
• γ: 68.921 ± 0.001°
• Cell volume: 2021.43 ± 0.1 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No