Information card for entry 7230814

Structure parameters

• Formula: C69 H78 N4 Ni4 O12
• Calculated formula: C69 H78 N4 Ni4 O12
• Title of publication: Tetranuclear Ni4 cubane complexes with high χT maxima: magneto-structural analysis
• Authors of publication: Torić, Filip; Pavlović, Gordana; Pajić, Damir; Cindrić, Marina; Zadro, Krešo
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 27
• Pages of publication: 3917
• a: 12.2447 ± 0.0017 Å
• b: 15.152 ± 0.002 Å
• c: 18.04 ± 0.003 Å
• α: 86.793 ± 0.011°
• β: 81.407 ± 0.012°
• γ: 74.996 ± 0.012°
• Cell volume: 3196.1 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1227
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1852
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No