Information card for entry 7707345

Structure parameters

• Chemical name: Bis[(2,6-di{pyrazol-1-yl}pyridine-4-carbonyl)amino]acetic acid iron(II) diperchlorate acetonitrile solvate ([Fe(L5)2][ClO4]2.MeCN)
• Formula: C30 H27 Cl2 Fe N13 O14
• Calculated formula: C30 H27 Cl2 Fe N13 O14
• Title of publication: The effect of tether groups on the spin states of iron(II)/bis[2,6-di(pyrazol-1-yl)pyridine] complexes.
• Authors of publication: Capel Berdiell, Izar; García-López, Victor; Howard, Mark J.; Clemente-León, Miguel; Halcrow, Malcolm A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 21
• Pages of publication: 7417 - 7426
• a: 13.8756 ± 0.0004 Å
• b: 16.2798 ± 0.0007 Å
• c: 17.2477 ± 0.001 Å
• α: 90°
• β: 95.073 ± 0.003°
• γ: 90°
• Cell volume: 3880.9 ± 0.3 ų
• Cell temperature: 330 ± 2 K
• Ambient diffraction temperature: 330 ± 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: 0.1061
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.2188
• Weighted residual factors for all reflections included in the refinement: 0.2527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No