Information card for entry 7011401

Structure parameters

• Formula: C21 H20 Cl Co2 N11 O7
• Calculated formula: C21 H20 Cl Co2 N11 O7
• SMILES: C1c2ccc3C=[N]4CCC[N]5=Cc6[n]7[n]8[Co]9%10([N]=1CCC[N]9=Cc8cc6)([n]2[n]3[Co]457([N]%10=C=O)N=C=O)N=C=O.Cl(=O)(=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: 10.225 ± 0.002 Å
• b: 22.337 ± 0.005 Å
• c: 11.066 ± 0.002 Å
• α: 90°
• β: 98.84 ± 0.03°
• γ: 90°
• Cell volume: 2497.4 ± 0.9 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1545
• Residual factor for significantly intense reflections: 0.1474
• Weighted residual factors for significantly intense reflections: 0.3281
• Weighted residual factors for all reflections included in the refinement: 0.3329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No