Information card for entry 4310052

Structure parameters

• Formula: C48 H66 Cl2 Cr2 Cu4 Mo12 N8 O59
• Calculated formula: C48 H32 Cl2 Cr2 Cu4 Mo12 N8 O64
• SMILES: c1cc[n]2c3c1ccc1ccc[n](c31)[Cu]2(Cl)([OH2])[O]=[Mo]123(O[Mo]45(=O)(=O)O[Mo]67(O[Mo]89(O[Mo]%10%11(O[Mo]%12(=O)(=O)([OH]%10[Cr]([OH]24)([OH]8%11)([OH]3%12)([OH]69)[OH]57)O1)(=O)=O)(=O)=[O][Cu]1([n]2cccc3ccc4ccc[n]1c4c23)(Cl)[OH2])(=O)=O)=O.[n]12cccc3ccc4ccc[n](c4c13)[Cu]2(O[Mo]123(O[Mo]45(=O)(=O)O[Mo]67([OH]4[Cr]489([OH]15)[OH]2[Mo]1(O3)(=O)(=O)O[Mo]2(=O)(=O)(O[Mo](=O)(O6)([OH]82)([OH]79)O[Cu]2([n]3cccc5ccc6ccc[n]2c6c35)([OH2])[OH2])[OH]41)(=O)=O)=O)([OH2])[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: 10.8867 ± 0.0005 Å
• b: 15.2504 ± 0.0007 Å
• c: 15.7022 ± 0.0007 Å
• α: 64.985 ± 0.001°
• β: 83.043 ± 0.001°
• γ: 71.157 ± 0.001°
• Cell volume: 2235.47 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.032
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No