Information card for entry 4320449

Structure parameters

• Formula: C28 H36 As4 Mo12 Na3 O62
• Calculated formula: C28 H36 As4 Mo12 Na3 O62
• SMILES: [Mo]123(=O)(=O)O[Mo]4(=O)(=O)O[Mo]5(=O)(=O)O[Mo](=O)(=O)[O]=[As](c6ccc(cc6)C(=O)O)([O]3[Mo]36(=O)(=O)[O]1[Mo]17(=O)(=O)O[Mo]89(=O)(=O)[O]%10[Mo]%11%12(=O)(=O)O[Mo](=O)(=O)(O[Mo]([O]=[As]([O]9%11)([O]37)c3ccc(cc3)C(=O)O)(=O)(=O)O6)[O]=[As](c3ccc(cc3)C(=O)O)([O]%12[Mo]3%10(=O)(=O)O[Mo]([O]=[As]([O]21)([O]83)c1ccc(cc1)C(=O)O)(=O)=O)O5)O4.[Na+].O.O.O.O.O.[Na+].[Na+].O.O.O
• Title of publication: Synthesis and Characterization of 2D and 3D Structures from Organic Derivatives of Polyoxometalate Clusters: Role of Organic Moiety, Counterion, and Solvent
• Authors of publication: Bret J. S. Johnson; Rick C. Schroden; Changcheng Zhu; Andreas Stein
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 5972 - 5978
• a: 12.0087 ± 0.0002 Å
• b: 15.715 ± 0.0003 Å
• c: 21.8718 ± 0.0002 Å
• α: 90°
• β: 101.338 ± 0.001°
• γ: 90°
• Cell volume: 4047.02 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1066
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No