Information card for entry 7017159

Structure parameters

• Chemical name: Bis[2,6-di(pyrazol-3-yl)pyridine]iron(II) diterafluoroborate dinitromethane bis(diisopropylether) solvate
• Formula: C36 H52 B2 F8 Fe N12 O6
• Calculated formula: C36 H52 B2 F8 Fe N12 O6
• 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: 13.035 ± 0.003 Å
• b: 13.729 ± 0.003 Å
• c: 26.943 ± 0.005 Å
• α: 90°
• β: 102.22 ± 0.03°
• γ: 90°
• Cell volume: 4712.4 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0815
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No