Information card for entry 7001786

Structure parameters

• Formula: C116 H238 Fe13 N6 O60 P7
• Calculated formula: C116 H228 Fe13 N6 O60 P7
• 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: 18.0892 ± 0.0012 Å
• b: 18.5185 ± 0.0011 Å
• c: 27.3258 ± 0.0019 Å
• α: 90.535 ± 0.005°
• β: 97.374 ± 0.006°
• γ: 101.18 ± 0.006°
• Cell volume: 8900.2 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1843
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.1976
• Weighted residual factors for all reflections included in the refinement: 0.253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No