Information card for entry 4336727

Structure parameters

• Formula: C79 H98 Cl Gd3 N8 Ni2 O20
• Calculated formula: C79 H98 Cl Gd3 N8 Ni2 O20
• SMILES: [Gd]1234567[O]8c9c%10C=[N]%11[Ni]8(Oc8ccccc%118)[O]5CC[N]7(Cc5cc(cc7C=[N]8[Gd]%11%12%13([O]2CC[N]6(Cc9cc(c%10)C)CC[OH]1)(Oc1ccccc81)([O]3c57)Oc1ccccc1[N]%13=Cc1cc(C)cc2c1[O]%11[Gd]135678[O]([Ni]9%10[O]3c3c(C=[N]%10c%10c(O9)cccc%10)cc(C)cc3C[N]8(CC[O]%125)CC[OH]6)CC[N]7(C2)CC[OH]1)C)CC[OH]4.[Cl-].OC.OC.OC.O
• 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: 13.0447 ± 0.0009 Å
• b: 26.2289 ± 0.0019 Å
• c: 22.8835 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7829.5 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0966
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No