Information card for entry 7109474

Structure parameters

• Chemical name: Bis[2,6-bis(5-methylpyrazol-3-yl)pyridine]iron(II) diperchlorate nitromethane (1/0.83) diethyl ether (0.33) solvate
• Formula: C28.17 H31.83 Cl2 Fe N10.83 O10
• Calculated formula: C28.1667 H31.8333 Cl2 Fe N10.8333 O10
• 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: 13.1968 ± 0.0007 Å
• b: 20.4571 ± 0.0012 Å
• c: 20.6896 ± 0.0012 Å
• α: 86.131 ± 0.002°
• β: 75.642 ± 0.002°
• γ: 81.923 ± 0.002°
• Cell volume: 5354.3 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0948
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.2227
• Weighted residual factors for all reflections included in the refinement: 0.2363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No