Information card for entry 7001720

Structure parameters

• Formula: C6 H63 Fe3 K10 N2 O98 Si2 W20
• Calculated formula: C4 H10 Fe3 K9.5 N O98 Si2 W20
• Title of publication: Acetate-controlled demetalation in multiiron polyoxometalates: A triiron cluster trapped between β- and γ-Keggin isomers
• Authors of publication: Botar, Bogdan; Ellern, Arkady; Kögerler, Paul
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 29
• Pages of publication: 5606
• a: 12.3342 ± 0.0015 Å
• b: 20.054 ± 0.003 Å
• c: 22.919 ± 0.003 Å
• α: 64.108 ± 0.002°
• β: 81.971 ± 0.002°
• γ: 75.752 ± 0.002°
• Cell volume: 4939.7 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0755
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1769
• Weighted residual factors for all reflections included in the refinement: 0.1845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No