Information card for entry 4319043

Structure parameters

• Formula: C19 H42 Cl Cu N7 Ni O7 S
• Calculated formula: C19 H42 Cl Cu N7 Ni O7 S
• SMILES: [Cu]123[N](CC(C[NH2]3)(C)C)=C3C(O[Ni]4(O3)([N](CC[N]4(C)C)(C)C)(N=C=S)[OH2])=[N]2CC(C[NH2]1)(C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: New Oxamidato-Bridged CuII-NiII Complexes: Supramolecular Structures with Thiocyanate Ligands and Hydrogen Bonds. Magnetostructural Studies: DFT Calculations
• Authors of publication: Javier Tercero; Carmen Diaz; Joan Ribas; Eliseo Ruiz; José Mahía; Miguel Maestro
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 6780 - 6789
• a: 9.2704 ± 0.0003 Å
• b: 12.8388 ± 0.0004 Å
• c: 14.3299 ± 0.0004 Å
• α: 109.439 ± 0.001°
• β: 106.01 ± 0.001°
• γ: 93.99 ± 0.001°
• Cell volume: 1521.26 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0861
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No