Information card for entry 7017160

Structure parameters

• Chemical name: Bis[2,6-di(pyrazol-3-yl)pyridine]iron(II) ditetrafluoroborate bis-acetonitrile solvate
• Formula: C26 H24 B2 F8 Fe N12
• Calculated formula: C26 H24 B2 F8 Fe N12
• Title of publication: Spin-crossover in [Fe(3-bpp)(2)][BF(4)](2) in different solvents - A dramatic stabilisation of the low-spin state in water.
• Authors of publication: Barrett, Simon A.; Kilner, Colin A.; Halcrow, Malcolm A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 45
• Pages of publication: 12021 - 12024
• a: 11.8232 ± 0.0013 Å
• b: 23.51 ± 0.002 Å
• c: 12.3117 ± 0.0014 Å
• α: 90°
• β: 93.191 ± 0.006°
• γ: 90°
• Cell volume: 3416.9 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No