Information card for entry 2104705

Structure parameters

• Chemical name: Bis[2,6-bis{oximomethyl}pyridine]copper(II) diperchlorate bis-acetone solvate
• Formula: C20 H26 Cl2 Cu N6 O14
• Calculated formula: C20 H26 Cl2 Cu N6 O14
• SMILES: [Cu]1234([n]5c(cccc5C=[N]2O)C=[N]1O)[n]1c(cccc1C=[N]4O)C=[N]3O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O=C(C)C.O=C(C)C
• Title of publication: Change in electronic structure in a six-coordinate copper(II) complex accompanied by an anion order/disorder transition
• Authors of publication: Kilner, Colin A.; Halcrow, Malcolm A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: 206 - 212
• a: 6.8625 ± 0.0002 Å
• b: 13.068 ± 0.0003 Å
• c: 17.5693 ± 0.0005 Å
• α: 107.271 ± 0.0017°
• β: 94.0866 ± 0.0013°
• γ: 105.75 ± 0.0012°
• Cell volume: 1428.17 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0523
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes