Information card for entry 4310051

Structure parameters

• Formula: C48 H66 Al2 Cl2 Cu4 Mo12 N8 O59
• Calculated formula: C48 H58 Al2 Cl2 Cu4 Mo12 N8 O64
• SMILES: c1ccc2c3c4[n](cccc4cc2)[Cu]([n]13)([O]=[Mo]123([OH]4[Al]5678[OH]9[Mo]4(O2)(=O)(=O)O[Mo]29([OH]8[Mo]4([OH]6[Mo]6([OH]5[Mo](O1)([OH]37)(O6)(=O)=O)(O4)(=O)=O)(=O)(=[O][Cu]1([n]3cccc4c3c3c(cc4)ccc[n]13)([OH2])[OH2])O2)(=O)=O)=O)([OH2])[OH2].[n]12cccc3c1c1[n](cccc1cc3)[Cu]2(Cl)([O]=[Mo]123([OH]4[Al]5678[OH]9[Mo]%10(=O)(=O)(O[Mo]49(=O)(=O)O2)[OH]8[Mo]2([OH]7[Mo]4([OH]6[Mo]([OH]15)(O3)(=O)(=O)O4)(=O)(=O)O2)(=O)(=[O][Cu]1([n]2cccc3c2c2[n]1cccc2cc3)(Cl)[OH2])O%10)=O)[OH2].O.O.O.O.O.O.O.O.O.O
• Title of publication: Polyoxometalate-Supported Transition Metal Complexes and Their Charge Complementarity: Synthesis and Characterization of [M(OH)6Mo6O18{Cu(Phen)(H2O)2}2][M(OH)6Mo6O18{Cu(Phen)(H2O) Cl}2].5H2O (M = Al3+, Cr3+)
• Authors of publication: Vaddypally Shivaiah; Samar K. Das
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8846 - 8854
• a: 10.7618 ± 0.0006 Å
• b: 15.0238 ± 0.0008 Å
• c: 15.6648 ± 0.0008 Å
• α: 65.457 ± 0.001°
• β: 83.442 ± 0.001°
• γ: 71.323 ± 0.001°
• Cell volume: 2182.1 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No