Information card for entry 4317839

Structure parameters

• Formula: C60 H132 Cl7 Cu6 N24 Na O48 Pr2
• Calculated formula: C60 H132 Cl7 Cu6 N24 Na O48 Pr2
• SMILES: C12C(=[N]3[Cu]45[N]=1CCC[NH]5CC[NH]4CCC3)[O]1[Na]345([O]6[Pr]71(O2)(OC1C6=[N]2[Cu]68[N]=1CCC[NH]6CC[NH]8CCC2)(OC1C([O]37)=[N]2[Cu]36[N]=1CCC[NH]6CC[NH]3CCC2)([OH2])([OH2])[OH2])[O]1C2C(=[N]3CCC[NH]6CC[NH]7CCC[N]=2[Cu]367)O[Pr]231([O]4C1C(=[N]4[Cu]67[N]=1CCC[NH]7CC[NH]6CCC4)O2)(OC1C([O]53)=[N]2[Cu]34[N]=1CCC[NH]4CC[NH]3CCC2)([OH2])([OH2])[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[Cl-].O.O.O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O
• Title of publication: Synthesis, Crystal Structure, and Magnetic Properties of the First Nonanuclear Lanthanide(III)-Copper(II) Complexes of Macrocyclic Oxamide [NaLn2Cu6] (Macrocyclic Oxamide = 1,4,8,11-Tetraazacyclotradecanne-2,3-dione, Ln = Pr, Nd)
• Authors of publication: Jin-Kui Tang; Yi-Zhi Li; Qing-Lun Wang; En-Qing Gao; Dai-Zheng Liao; Zong-Hui Jiang; Shi-Ping Yan; Peng Cheng; Liu-Fang Wang; Geng-Lin Wang
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 2188 - 2192
• a: 13.8802 ± 0.0011 Å
• b: 14.4124 ± 0.0011 Å
• c: 16.1663 ± 0.0013 Å
• α: 98.064 ± 0.002°
• β: 96.378 ± 0.002°
• γ: 114.27 ± 0.001°
• Cell volume: 2867.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0111
• Residual factor for significantly intense reflections: 0.0104
• Weighted residual factors for significantly intense reflections: 0.0223
• Weighted residual factors for all reflections included in the refinement: 0.0235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No