Information card for entry 4326711

Structure parameters

• Formula: C21 H28 N5 Ni O15 Y
• Calculated formula: C21 H28 N5 Ni O15 Y
• SMILES: C1C(C[N]2=Cc3cccc4c3[O]3[Ni]52([N]1=Cc1cccc2c1[O]5[Y]1563(ON(=[O]1)=O)(ON(=[O]5)=O)(ON(=[O]6)=O)([O]2C)[O]4C)([OH2])[OH2])(C)C
• Title of publication: Magnetic Anisotropy in NiII-YIII Binuclear Complexes: On the Importance of Both the First Coordination Sphere of the NiII Ion and the YIII Ion Belonging to the Second Coordination Sphere
• Authors of publication: Rémi Maurice; Laure Vendier; Jean-Pierre Costes
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 11075 - 11081
• a: 8.81 ± 0.0007 Å
• b: 15.981 ± 0.0008 Å
• c: 10.112 ± 0.0006 Å
• α: 90°
• β: 91.449 ± 0.004°
• γ: 90°
• Cell volume: 1423.24 ± 0.16 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.0457
• Goodness-of-fit parameter for all reflections included in the refinement: 0.817
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No