Information card for entry 1546080

Structure parameters

• Formula: C56 H48 Br6 Fe2 N8 O16 Zn3
• Calculated formula: C56 H48 Br6 Fe2 N8 O16 Zn3
• Title of publication: [MIII2MII3]n+ trigonal bipyramidal cages based on diamagnetic and paramagnetic metalloligands.
• Authors of publication: Brechin, Euan K.; Sanz, Sergio; O'Connor, Helen; Martí-Centelles, Vicente; Comar, Priyanka; Pitak, Mateusz; Coles, Simon; Lorusso, Giulia; Palacios, Elias; Evangelisti, Marco; Baldansuren, Amgalanbaatar; Chilton, Nicholas F.; Weihe, Høgni; McInnes, Eric J. L.; Lusby, Paul; Piligkos, Stergios
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 12.8153 ± 0.0016 Å
• b: 12.8153 ± 0.0016 Å
• c: 38.817 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5520.9 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No