Information card for entry 4313673

Structure parameters

• Formula: C72 H74 Fe2 N24 Ni3 O12.5
• Calculated formula: C72 H50 Fe2 N24 Ni3 O12.5
• Title of publication: Recognition of Topological Isomerism: Synthesis, Structure, and Magnetic Properties of Two Pentanuclear High-Spin Molecules of the Type [NiII(N-N)2]3[FeIII(CN)6]2
• Authors of publication: Curtis P. Berlinguette; José Ramón Galán-Mascarós; Kim R. Dunbar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 3416 - 3422
• a: 13.264 ± 0.003 Å
• b: 17.607 ± 0.004 Å
• c: 18.057 ± 0.004 Å
• α: 94.58 ± 0.03°
• β: 103.29 ± 0.03°
• γ: 95.18 ± 0.03°
• Cell volume: 4065.2 ± 1.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.306
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.2523
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No