Information card for entry 7011399

Structure parameters

• Formula: C18 H36 Co2 N8 O20 S4
• Calculated formula: C18 H36 Co2 N8 O20 S4
• SMILES: C1c2ccc3C=[N]4[Co]56([n]7c(ccc8[n]7[Co]7([N]=1CCC[N]7=C8)([OH2])([OH2])[n]2[n]35)C=[N]6CCC4)([OH2])[OH2].O.O.[O-]S(=O)(=O)S(=O)(=O)[O-].O.O.O=S(=O)([O-])S(=O)(=O)[O-]
• Title of publication: Exchange-coupled high-spin, low-spin and spin-crossover dicobalt(ii) complexes of a pyridazine-containing Schiff-base macrocycle: control of cobalt(ii) spin state by choice of axial ligands
• Authors of publication: Brooker, Sally; de Geest, Duncan J.; Kelly, Robert J.; Plieger, Paul G.; Moubaraki, Boujemaa; Murray, Keith S.; Jameson, Geoffrey B.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 9
• Pages of publication: 2080
• a: 8.285 ± 0.003 Å
• b: 10.959 ± 0.003 Å
• c: 11.605 ± 0.004 Å
• α: 64.045 ± 0.004°
• β: 69.945 ± 0.004°
• γ: 85.962 ± 0.004°
• Cell volume: 886 ± 0.5 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No