Information card for entry 4515167

Structure parameters

• Chemical name: Nickel(II) Calcium(II) dimethoxysalen
• Formula: C18 H20 Ca N4 Ni O11
• Calculated formula: C18 H20 Ca N4 Ni O11
• SMILES: C[O]1c2c3c(C=[N]4CC[N]5=Cc6cccc7c6[O]6[Ca]81(ON(=[O]8)=O)([O]3[Ni]456)([O]7C)(ON(=O)=O)[OH2])ccc2
• 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: 8.4758 ± 0.0004 Å
• b: 11.105 ± 0.0004 Å
• c: 22.9166 ± 0.0011 Å
• α: 90°
• β: 99.045 ± 0.004°
• γ: 90°
• Cell volume: 2130.17 ± 0.16 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No