Information card for entry 7004034

Structure parameters

• Formula: C10 H75 Fe2 K8 N5 O91 Si2 W20
• Calculated formula: C10 H40 Fe2 K7.5 N5 O91 Si2 W20
• Title of publication: Acetate-driven polyoxometalate demetalation: An open-shell diiron polytungstate comprising two rotational Keggin isomers
• Authors of publication: Botar, Bogdan; Kögerler, Paul
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 24
• Pages of publication: 3150 - 3152
• a: 12.428 ± 0.003 Å
• b: 19.803 ± 0.005 Å
• c: 22.591 ± 0.008 Å
• α: 64.248 ± 0.004°
• β: 88.096 ± 0.007°
• γ: 80.864 ± 0.005°
• Cell volume: 4940 ± 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: 0.0617
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No