Information card for entry 7030015

Structure parameters

• Formula: C93 H100 N12 Ni4 O23
• Calculated formula: C93 H100 N12 Ni4 O23
• Title of publication: Triple-bridged ferromagnetic nickel(ii) complexes: A combined experimental and theoretical DFT study on stabilization and magnetic coupling.
• Authors of publication: Biswas, Rituparna; Diaz, Carmen; Bauzá, Antonio; Barceló-Oliver, Miquel; Frontera, Antonio; Ghosh, Ashutosh
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 17
• Pages of publication: 6455 - 6467
• a: 9.691 ± 0.005 Å
• b: 30.326 ± 0.005 Å
• c: 16.498 ± 0.005 Å
• α: 90°
• β: 95.9 ± 0.005°
• γ: 90°
• Cell volume: 4823 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1973
• Residual factor for significantly intense reflections: 0.1067
• Weighted residual factors for significantly intense reflections: 0.2534
• Weighted residual factors for all reflections included in the refinement: 0.3132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No