Information card for entry 7226820

Structure parameters

• Formula: C46 H92 N4 Ni4 O16
• Calculated formula: C46 N4 Ni4 O16
• Title of publication: {Co(II/III)5} horseshoe and {Ni(II)4} lacunary cubane coordination clusters: the isobutyrate/N-butyldiethanolamine reaction system
• Authors of publication: Schmitz, Sebastian; Monakhov, Kirill; van Leusen, Jan; Izarova, Natalya V.; Heß, Volkmar; Kögerler, Paul
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 13.0935 ± 0.00014 Å
• b: 19.21243 ± 0.00019 Å
• c: 22.816 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5739.55 ± 0.11 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No