Information card for entry 4329240

Structure parameters

• Formula: C27 H45 N6 Ni O15 Tb
• Calculated formula: C27 H45 N6 Ni O15 Tb
• SMILES: [Tb]123456([O]7[Ni]89%10([O]1c1c(cc(C)cc1[O]2C)C[N]8(CC[N]9(CC[N]%10(Cc1c7c(cc(c1)C)[O]4C)C)C)C)ON(=[O]3)=O)([O]=N(=O)O6)ON(=[O]5)=O.CO.OC
• Title of publication: Family of Carboxylate- and Nitrate-diphenoxo Triply Bridged Dinuclear NiIILnIII Complexes (Ln = Eu, Gd, Tb, Ho, Er, Y): Synthesis, Experimental and Theoretical Magneto-Structural Studies, and Single-Molecule Magnet Behavior
• Authors of publication: Enrique Colacio; José Ruiz; Antonio J. Mota; María A. Palacios; Eduard Cremades; Eliseo Ruiz; Fraser J. White; Euan K. Brechin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 5857 - 5868
• a: 10.58073 ± 0.00016 Å
• b: 21.0969 ± 0.0003 Å
• c: 16.4567 ± 0.0002 Å
• α: 90°
• β: 105.427 ± 0.0015°
• γ: 90°
• Cell volume: 3541.11 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No