Information card for entry 7230815

Structure parameters

• Formula: C76 H97 N4 Ni4 O12
• Calculated formula: C76 H83 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: 14.9036 ± 0.0004 Å
• b: 15.4605 ± 0.0003 Å
• c: 16.1648 ± 0.0004 Å
• α: 93.592 ± 0.002°
• β: 106.783 ± 0.002°
• γ: 94.242 ± 0.002°
• Cell volume: 3542.43 ± 0.15 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: 0.0797
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No