Information card for entry 4303423

Structure parameters

• Formula: C60 H78 N8 Ni4 O18.75
• Calculated formula: C60 H78 N8 Ni4 O18.75
• Title of publication: Discovering the Complex Chemistry of a Simple NiII/H3L System: Magnetostructural Characterization and DFT Calculations of Di- and Polynuclear Nickel(II) Compounds
• Authors of publication: Matilde Fondo; Noelia Ocampo; Ana M. García-Deibe; Eliseo Ruíz; Javier Tercero; Jesús Sanmartín
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 9861 - 9873
• a: 18.567 ± 0.006 Å
• b: 15.566 ± 0.005 Å
• c: 24.071 ± 0.007 Å
• α: 90°
• β: 109.876 ± 0.005°
• γ: 90°
• Cell volume: 6542 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1018
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.262
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No