Information card for entry 4313643

Structure parameters

• Formula: C38 H88 Cl4 Cu2 N22 Na2 Ni4 O36
• Calculated formula: C38 H72 Cl4 Cu2 N22 Na2 Ni4 O36
• SMILES: C1CC[NH]2CCC[NH2][Ni]342([NH2]1)OC1C(=[O]3)[O]([Na]2([OH2])([OH2])OCl(=O)(=O)=O)[Cu]35([N]=1CCC[N]5=C1O[Ni]56([NH2]CCC[NH]6CCC[NH2]5)([O]=C1[O]32)N=N#[N][Ni]123([NH2]CCC[NH]1CCC[NH2]2)OC1=[N]2CCC[N]5[Cu]2([O]([Na]2([OH2])([OH2])OCl(=O)(=O)=O)C6C=5O[Ni]57([NH2]CCC[NH]5CCC[NH2]7)([O]=6)N=N#[N]4)([O]2C1=[O]3)[OH2])[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O
• Title of publication: Oxamato-Bridged Trinuclear NiIICuIINiII Complexes: A New (NiIICuIINiII)2 Hexanuclear Complex and Supramolecular Structures. Characterization and Magnetic Properties
• Authors of publication: Javier Tercero; Carmen Diaz; Joan Ribas; Miguel Maestro; José Mahía; Helen Stoeckli-Evans
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 3366 - 3373
• a: 8.6572 ± 0.0006 Å
• b: 13.4414 ± 0.0011 Å
• c: 16.9526 ± 0.0014 Å
• α: 85.05 ± 0.01°
• β: 82.396 ± 0.009°
• γ: 86.48 ± 0.009°
• Cell volume: 1945.6 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1072
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No