Information card for entry 7001787

Structure parameters

• Formula: C98 H171 Fe10 N4 O42.5 P4
• Calculated formula: C98 H170 Fe10 N4 O42.5 P4
• 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: 17.5531 ± 0.0006 Å
• b: 19.8724 ± 0.0007 Å
• c: 20.0134 ± 0.0007 Å
• α: 90°
• β: 111.7°
• γ: 90°
• Cell volume: 6486.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0661
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.671 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No