Information card for entry 7110150

Structure parameters

• Formula: Co4 H20 Na10 O108 P2 W18
• Calculated formula: Co4 Na10 O108 P2 W18
• SMILES: O=[W]123O[W]45(=O)O[W]6(=O)(O1)O[W]178(=O)O[W]9%10(=O)(O6)O[W]6%11(=O)(O2)O[W]2%12(=O)(O3)O[W]3%13(=O)(O4)O[W](O5)([O]%13P(=O)([O]%11%12)[O]8%10)(=O)(O1)=[O][Co]14[O]3[Co]35([O]2[Co]2([O]=6)[O]=[W]68%10(=O)O[W]%11%12(=O)O[W]%13%14(=O)O[W]%15(=O)(O%11)O[W]%11(=O)(O[W]%16(=O)(O%15)(O[W]%15(=O)(O%13)(O[W]%13%17(=O)(O%14)O[W](=O)(O%12)(O8)([O]2[Co]([O]=9)([O]=7)([O]1%13)[OH2])[O]%10P(=O)([O]%15%17)[O]%11%16)=[O]4)=[O]3)(O6)=[O]5)[OH2].[Na+].[Na+].O.[Na+].O.O.[Na+].O.O.O.O.O.O.O.O.O.O.O.[Na+].O.O.O.O.[Na+].[Na+].O.O.O.O.O.[Na+].O.O.[Na+].O.O.O.O.O.O.O.O.O.O.[Na+].O.O.O
• Title of publication: Shining light on integrity of a tetracobalt-polyoxometalate water oxidation catalyst by X-ray spectroscopy before and after catalysis
• Authors of publication: Rafael Schiwon; Katharina Klingan; Holger Dau; Christian Limberg
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 50
• Pages of publication: 100
• a: 11.4798 ± 0.0002 Å
• b: 13.277 ± 0.0003 Å
• c: 18.2209 ± 0.0004 Å
• α: 71.135 ± 0.002°
• β: 73.672 ± 0.002°
• γ: 73.251 ± 0.002°
• Cell volume: 2461.78 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No