Information card for entry 7230811

Structure parameters

• Formula: C68 H76 N4 Ni4 O12
• Calculated formula: C68 H76.005 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: 11.9094 ± 0.0003 Å
• b: 15.1853 ± 0.0003 Å
• c: 18.4828 ± 0.0005 Å
• α: 88.647 ± 0.002°
• β: 78.856 ± 0.002°
• γ: 74.191 ± 0.002°
• Cell volume: 3154.01 ± 0.14 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: 0.0602
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No