Information card for entry 7125548

Structure parameters

• Formula: C6 H16.5 Fe0.5 O9 S1.5
• Calculated formula: C6 H16.5 Fe0.5 O9 S1.5
• Title of publication: Supramolecular encapsulation of hexaaquo metal ions by second sphere coordination
• Authors of publication: Dalrymple, Sean A.; Parvez, Masood; Shimizu, George K. H.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 24
• Pages of publication: 2672
• a: 13.979 ± 0.002 Å
• b: 13.979 Å
• c: 23.869 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4039.4 ± 0.8 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No