Information card for entry 4338598

Structure parameters

• Formula: C118.5 H170.5 Fe7 N13.5 O33 P4
• Calculated formula: C118.52 H172.52 Fe7 N13.48 O33 P4
• 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: 22.667 ± 0.005 Å
• b: 16.973 ± 0.005 Å
• c: 21.914 ± 0.005 Å
• α: 90 ± 0.005°
• β: 110.499 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 7897 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1553
• Residual factor for significantly intense reflections: 0.1086
• Weighted residual factors for significantly intense reflections: 0.3134
• Weighted residual factors for all reflections included in the refinement: 0.3543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.342
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No