Information card for entry 4340432

Structure parameters

• Formula: C40 H52 N4 Ni4 O12
• Calculated formula: C40 H52 N4 Ni4 O12
• SMILES: c12O[Ni]345([N](=Cc2cccc1)CC[O]13[Ni]236([N](=Cc7c(O2)cccc7)CC[O]23[Ni]37([N](=Cc8c(O3)cccc8)CC[O]467)([O]35CC[N]4[Ni]123(Oc1ccccc1C=4)[OH]C)[OH]C)[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: 13.1852 ± 0.0013 Å
• b: 13.6138 ± 0.0013 Å
• c: 14.2325 ± 0.0015 Å
• α: 65.582 ± 0.011°
• β: 75.087 ± 0.011°
• γ: 70.346 ± 0.011°
• Cell volume: 2169.8 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No