Information card for entry 4340431

Structure parameters

• Formula: C40 H52 N4 Ni4 O12
• Calculated formula: C40 H52 N4 Ni4 O12
• SMILES: c12ccccc1CN1CC[O]34[Ni]51(O2)([O]12CC[N]6[Ni]72([O]2(CC[N]8[Ni]312([O]c1ccccc1C=8)[OH]C)[Ni]124(Oc3ccccc3C=[N]1CC[O]572)[OH]C)(Oc1ccccc1C=6)[OH]C)[OH]C
• Title of publication: Synthesis and spectroscopic characterization of a new family of Ni(4) spin clusters.
• Authors of publication: Sieber, Andreas; Boskovic, Colette; Bircher, Roland; Waldmann, Oliver; Ochsenbein, Stefan T.; Chaboussant, Grégory; Güdel, Hans U; Kirchner, Nadeschda; van Slageren, Joris; Wernsdorfer, Wolfgang; Neels, Antonia; Stoeckli-Evans, Helen; Janssen, Stefan; Juranyi, Fanni; Mutka, Hannu
• Journal of publication: Inorganic chemistry
• Year of publication: 2005
• Journal volume: 44
• Journal issue: 12
• Pages of publication: 4315 - 4325
• a: 13.075 ± 0.0009 Å
• b: 18.2933 ± 0.001 Å
• c: 18.7624 ± 0.0013 Å
• α: 90°
• β: 110.26 ± 0.007°
• γ: 90°
• Cell volume: 4210 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0418
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No