Information card for entry 4319044

Structure parameters

• Formula: C19 H42 Cu F6 N7 Ni O3 P S
• Calculated formula: C19 H42 Cu F6 N7 Ni O3 P 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.[P](F)(F)(F)(F)(F)[F-]
• 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: 9.639 ± 0.0001 Å
• b: 12.816 ± 0.001 Å
• c: 14.4453 ± 0.0002 Å
• α: 107.83 ± 0.001°
• β: 108.381 ± 0.001°
• γ: 93.915 ± 0.001°
• Cell volume: 1585.04 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No