Information card for entry 1545264

Structure parameters

• Formula: C24 H24 Cl2 Co N4 O8
• Calculated formula: C24 H24 Cl2 Co N4 O8
• SMILES: [Co]12([n]3c(cccc3c3[n]1c(ccc3)C)C)[n]1c(cccc1c1[n]2c(ccc1)C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Reversible solvatomagnetic switching in a single-ion magnet from an entatic state
• Authors of publication: Vallejo, J.; Pardo, E.; Viciano-Chumillas, M.; Castro, I.; Amorós, P.; Déniz, M.; Ruiz-Pérez, C.; Yuste-Vivas, C.; Krzystek, J.; Julve, M.; Lloret, F.; Cano, J.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 3694
• a: 18.0546 ± 0.0011 Å
• b: 11.9616 ± 0.0007 Å
• c: 13.4228 ± 0.0007 Å
• α: 90°
• β: 105.413 ± 0.003°
• γ: 90°
• Cell volume: 2794.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1351
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.2239
• Weighted residual factors for all reflections included in the refinement: 0.265
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No