Information card for entry 7012355

Structure parameters

• Chemical name: Bis[2,6-bis(3,5-dimethylpyrazol-1-yl)pyrazine]iron(II) ditetrafluoroborate hemiacetone solvate
• Formula: C29.5 H35 B2 F8 Fe N12 O0.6
• Calculated formula: C29.5 H35 B2 F8 Fe N12 O0.6
• Title of publication: The spin-states and spin-crossover behaviour of iron(II) complexes of 2,6-dipyrazol-1-ylpyrazine derivatives
• Authors of publication: Jérôme Elhaïk; Victoria A. Money; Simon A. Barrett; Colin A. Kilner; Ivana Radosavljevic Evans; Malcolm A. Halcrow
• Journal of publication: Dalton Trans.
• Year of publication: 2003
• Journal issue: 10
• Pages of publication: 2053 - 2060
• a: 11.3306 ± 0.0001 Å
• b: 15.2392 ± 0.0002 Å
• c: 40.5559 ± 0.0005 Å
• α: 90°
• β: 92.8371 ± 0.0006°
• γ: 90°
• Cell volume: 6994.17 ± 0.14 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1587
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No