Information card for entry 4319045

Structure parameters

• Formula: C16 H32 Cu N8 Ni O2 S2
• Calculated formula: C16 H32 Cu N8 Ni O2 S2
• SMILES: [Cu]123[N](CCC[NH2]3)=C3C(O[Ni]4(O3)([N](CC[N]4(C)C)(C)C)(N=C=S)N=C=S)=[N]2CCC[NH2]1
• 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: 16.41 ± 0.0001 Å
• b: 8.4254 ± 0.0001 Å
• c: 18.5032 ± 0.0002 Å
• α: 90°
• β: 111.822 ± 0.001°
• γ: 90°
• Cell volume: 2374.95 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.1041
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No