Information card for entry 7059370

Structure parameters

• Formula: C26 H42 Cl2 Ho2 N6 Ni2 O20
• Calculated formula: C26 H42 Cl2 Ho2 N6 Ni2 O20
• SMILES: [Ho]12345([O]67[Ni]89%10%11[OH]1[Ho]1%12([O]8([Ni]86([OH]31)([O]=C(O4)C)[O]=C(N[N]8=Cc1c7c([O]2C)ccc1)N)c1c(C=[N]%11NC(=[O]9)N)cccc1[O]%12C)(OC(=[O]%10)C)([O]=C(O5)C)([OH2])[OH2])([OH2])OC(=O)C.[Cl-].O.[Cl-]
• Title of publication: Coordination control of a semicarbazide Schiff base ligand for spontaneous aggregation of a Ni2Ln2 cubane family: influence of ligand arms and carboxylate bridges on the organization of the magnetic core
• Authors of publication: Biswas, Mousumi; Sañudo, E. Carolina; Cirera, Jordi; Ray, Debashis
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 12
• Pages of publication: 4812 - 4821
• a: 13.421 Å
• b: 23.686 Å
• c: 14.348 Å
• α: 90°
• β: 100.79°
• γ: 90°
• Cell volume: 4480.44 ų
• Cell temperature: 295.97 K
• Ambient diffraction temperature: 295.97 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No