Information card for entry 7102453

Structure parameters

• Formula: C84 H180 Cl12 Fe12 N12 O96
• Calculated formula: C84 H180 Cl12 Fe12 N12 O96
• Title of publication: An FeIII wheel with a zwitterionic ligand: the structure and magnetic properties of [Fe(OMe)2(proline)]12[ClO4]12.
• Authors of publication: Abu-Nawwas, Abd-Alhakeem H; Cano, Joan; Christian, Paul; Mallah, Talal; Rajaraman, Gopalan; Teat, Simon J; Winpenny, Richard E P; Yukawa, Yasuhiko
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 3
• Pages of publication: 314 - 315
• a: 25.0265 ± 0.0017 Å
• b: 25.0265 ± 0.0017 Å
• c: 7.7474 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4202.3 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 177
• Hermann-Mauguin space group symbol: P 6 2 2
• Hall space group symbol: P 6 2
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.2139
• Weighted residual factors for all reflections included in the refinement: 0.2187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.6938 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No