Information card for entry 7001785

Structure parameters

• Formula: C92.5 H140.75 Fe8 N3.75 O36.25 P3
• Calculated formula: C92.5 H140.25 Fe8 N3.75 O36.25 P3
• Title of publication: Synthesis, structural characterisation and magnetic studies of polymetallic iron phosphonate cages
• Authors of publication: Khanra, Sumit; Helliwell, Madeleine; Tuna, Floriana; McInnes, Eric J. L.; Winpenny, Richard E. P.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 31
• Pages of publication: 6166
• a: 13.149 ± 0.005 Å
• b: 31.155 ± 0.005 Å
• c: 28.713 ± 0.005 Å
• α: 90 ± 0.005°
• β: 95.589 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 11707 ± 5 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: 0.1345
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.1902
• Weighted residual factors for all reflections included in the refinement: 0.2274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No