Information card for entry 1545263

Structure parameters

• Formula: C24 H26 Cl2 Co N4 O9
• Calculated formula: C24 H26 Cl2 Co N4 O9
• SMILES: [Co]12([OH2])([n]3c(c4[n]1c(ccc4)C)cccc3C)[n]1c(C)cccc1c1[n]2c(C)ccc1.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: 18.258 ± 0.003 Å
• b: 11.064 ± 0.0009 Å
• c: 14.334 ± 0.0013 Å
• α: 90°
• β: 101.816 ± 0.005°
• γ: 90°
• Cell volume: 2834.2 ± 0.6 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: 0.1511
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.2024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No