Information card for entry 4336728

Structure parameters

• Formula: C78 H92 Cl5 N8 Ni2 O18 Tb3
• Calculated formula: C78 H92 Cl5 N8 Ni2 O18 Tb3
• SMILES: [Tb]1234567[O]8[Ni]9%10Oc%11ccccc%11[N]%10=Cc%10cc(C)cc(c8%10)C[N]6(CC[O]1[Tb]168%10%11([OH]c%12ccccc%12[N]%10=Cc%10cc(C)cc(c%10[O]31)C[N]7(CC[O]49)CC[OH]5)Oc1ccccc1[N]%11=Cc1cc(C)cc3c1[O]6[Tb]145679[O]([Ni]%10%11[N](c%12c(O%10)cccc%12)=Cc%10cc(C)cc(c%10[O]4%11)C[N]9(CC[O]85)CC[OH]6)CC[N]7(C3)CC[OH]1)CC[OH]2.[Cl-].[Cl-].ClC(Cl)Cl.O.OC
• Title of publication: Pentanuclear Heterometallic {Ni2Ln3} (Ln = Gd, Dy, Tb, Ho) Assemblies. Single-Molecule Magnet Behavior and Multistep Relaxation in the Dysprosium Derivative
• Authors of publication: Vadapalli Chandrasekhar; Prasenjit Bag; Wolfgang Kroener; Klaus Gieb; Paul Müller
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 13078 - 13086
• a: 13.198 ± 0.003 Å
• b: 26.42 ± 0.005 Å
• c: 23.571 ± 0.005 Å
• α: 90°
• β: 90.52 ± 0.03°
• γ: 90°
• Cell volume: 8219 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1456
• Residual factor for significantly intense reflections: 0.0871
• Weighted residual factors for significantly intense reflections: 0.2089
• Weighted residual factors for all reflections included in the refinement: 0.2408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No