Information card for entry 4303421

Structure parameters

• Formula: C29.5 H42 N4 Ni2 O10.5
• Calculated formula: C29.5 H42 N4 Ni2 O10.5
• 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: 11.5932 ± 0.0016 Å
• b: 12.1572 ± 0.0017 Å
• c: 13.0326 ± 0.0018 Å
• α: 106.232 ± 0.002°
• β: 91.008 ± 0.002°
• γ: 97.59 ± 0.002°
• Cell volume: 1745.3 ± 0.4 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No