Information card for entry 7109473

Structure parameters

• Chemical name: Bis[2,6-bis(5-methylpyrazol-3-yl)pyridine]iron(II) diperchlorate dimethanol solvate
• Formula: C28 H34 Cl2 Fe N10 O10
• Calculated formula: C28 H34 Cl2 Fe N10 O10
• SMILES: [Fe]1234([n]5c(cccc5c5[n]2[nH]c(c5)C)c2[n]1[nH]c(c2)C)[n]1c(cccc1c1[n]4[nH]c(c1)C)c1[n]3[nH]c(c1)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].CO.CO
• Title of publication: Isostructural Salts of the Same Complex Showing Contrasting Thermal Spin-Crossover Mediated by Multiple Phase Changes
• Authors of publication: Thomas D. Roberts; Marc A. Little; Floriana Tuna; Colin A. Kilner; Malcolm A. Halcrow
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 6280
• a: 13.6553 ± 0.0012 Å
• b: 19.7246 ± 0.0011 Å
• c: 13.6951 ± 0.0015 Å
• α: 90°
• β: 91.326 ± 0.005°
• γ: 90°
• Cell volume: 3687.7 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1157
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No