Information card for entry 4302356

Structure parameters

• Formula: C59.5 H102.25 Fe6 N2.75 O26 P2
• Calculated formula: C59 H101.5 Fe6 N2.5 O26 P2
• 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: 14.9882 ± 0.0008 Å
• b: 23.7909 ± 0.0012 Å
• c: 24.8382 ± 0.0012 Å
• α: 90°
• β: 98.135 ± 0.005°
• γ: 90°
• Cell volume: 8767.8 ± 0.8 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: 0.1163
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1856
• Weighted residual factors for all reflections included in the refinement: 0.2426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4338601
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No