Information card for entry 4515166

Structure parameters

• Formula: C72 H68 Ba2 N12 Ni4 O28
• Calculated formula: C72 H68 Ba2 N12 Ni4 O28
• Title of publication: Compartmentalization of Alkaline-Earth Metals in Salen-Type Cu- and Ni-Complexes in Solution and in the Solid State.
• Authors of publication: Finelli, Alba; Hérault, Nelly; Crochet, Aurélien; Fromm, Katharina M.
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 10231 - 10242
• a: 11.632 ± 0.002 Å
• b: 16.114 ± 0.003 Å
• c: 23.382 ± 0.006 Å
• α: 100.388 ± 0.017°
• β: 92.814 ± 0.018°
• γ: 90.137 ± 0.016°
• Cell volume: 4305.4 ± 1.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2806
• Residual factor for significantly intense reflections: 0.0932
• Weighted residual factors for significantly intense reflections: 0.182
• Weighted residual factors for all reflections included in the refinement: 0.2628
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No