Information card for entry 7012562

Structure parameters

• Formula: C26 H45 Cl2 Co2 N13 O12
• Calculated formula: C26 H45 Cl2 Co2 N13 O12
• SMILES: [Co]123([n]4n5[Co]67([n]8n1c1C(C)=[N]2CCCC[N]3=C(C)c4nc5C(C)=[N]6CCCC[N]7=C(c8n1)C)([OH2])[N]#CC)([OH2])[OH2].O.N#CC.N#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Dicobalt(ii) complexes of a triazolate-containing Schiff-base macrocycle: synthesis, structure and magnetism
• Authors of publication: Beckmann, Udo; Brooker, Sally; Depree, Craig V.; Ewing, Janna D.; Moubaraki, Boujemaa; Murray, Keith S.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 7
• Pages of publication: 1308
• a: 13.49 ± 0.005 Å
• b: 13.18 ± 0.006 Å
• c: 22.818 ± 0.009 Å
• α: 90°
• β: 95.136 ± 0.016°
• γ: 90°
• Cell volume: 4041 ± 3 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 6
• 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: 0.302
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1844
• Goodness-of-fit parameter for all reflections included in the refinement: 0.698
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No