Information card for entry 4302355

Structure parameters

• Formula: C97 H148.5 Fe9 N5.5 O46.5 P6
• Calculated formula: C97 H137.5 Fe9 N5.5 O46.5 P6
• Title of publication: Synthesis, Structural and Magnetochemical Studies of Iron Phosphonate Cages Based on {Fe3O}7+ Core
• Authors of publication: Khanra, Sumit; Konar, Sanjit; Clearfield, Abraham; Helliwell, Madeleine; McInnes, Eric J. L.; Tolis, Evangelos; Tuna, Floriana; Winpenny, Richard E. P.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Journal issue: 12
• Pages of publication: 5338 - 5349
• a: 15.7176 ± 0.0006 Å
• b: 31.6232 ± 0.0012 Å
• c: 27.2512 ± 0.0012 Å
• α: 90°
• β: 98.365 ± 0.004°
• γ: 90°
• Cell volume: 13400.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.167
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1642
• Weighted residual factors for all reflections included in the refinement: 0.2451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4338600
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No