Information card for entry 7005250

Structure parameters

• Chemical name: Bis[2,6-di(pyrazol-1-yl)pyridine]iron(II) 0.87:1.13 tetrafluoroborate: perchlorate salt
• Formula: C22 H18 B0.87 Cl1.13 F3.48 Fe N10 O4.52
• Calculated formula: C22 H18 B0.87 Cl1.13 F8 Fe N10
• Title of publication: Anion doping as a probe of cooperativity in the molecular spin-crossover compound [FeL2][BF4]2 (L = 2,6-di{pyrazol-1-yl}pyridine).
• Authors of publication: Carbonera, Chiara; Kilner, Colin A.; Létard, Jean-François; Halcrow, Malcolm A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 13
• Pages of publication: 1284 - 1292
• a: 8.5693 ± 0.0003 Å
• b: 8.5868 ± 0.0003 Å
• c: 19.3352 ± 0.0007 Å
• α: 90°
• β: 95.597 ± 0.002°
• γ: 90°
• Cell volume: 1415.96 ± 0.09 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No