Information card for entry 4333809

Structure parameters

• Formula: C238 H434 F42 Fe36 N44 O302 P44 S14
• Calculated formula: C237.88 H187.8 F42.06 Fe36 N43.98 O301.52 P44 S14.02
• Title of publication: An Unprecedented Fe36 Phosphonate Cage
• Authors of publication: Christine M. Beavers; Andrey V. Prosverin; John D. Cashion; Kim R. Dunbar; Anne F. Richards
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 1670 - 1672
• a: 28.6989 ± 0.0003 Å
• b: 28.6989 ± 0.0003 Å
• c: 132.1838 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 94284.3 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 8
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.1698
• Residual factor for significantly intense reflections: 0.148
• Weighted residual factors for significantly intense reflections: 0.4356
• Weighted residual factors for all reflections included in the refinement: 0.4606
• Goodness-of-fit parameter for all reflections included in the refinement: 2.156
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No