Information card for entry 7011400

Structure parameters

• Formula: C22 H38 Cl4 Co2 N10 O22
• Calculated formula: C22 H38 Cl4 Co2 N10 O22
• SMILES: C1CC[N]2=Cc3ccc4C=[N]5CCC[N]6[Co]75([n]4[n]3[Co]32([N]1=Cc1ccc(C=6)[n]7[n]31)([OH2])[OH2])([OH2])[OH2].O.C(#N)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.C(#N)C.Cl(=O)(=O)(=O)[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: 8.8623 ± 0.0016 Å
• b: 10.5945 ± 0.0019 Å
• c: 11.653 ± 0.002 Å
• α: 69.38 ± 0.002°
• β: 85.619 ± 0.002°
• γ: 86.172 ± 0.002°
• Cell volume: 1020.1 ± 0.3 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 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: 0.0806
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1717
• Weighted residual factors for all reflections included in the refinement: 0.1787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No