Information card for entry 7028487

Structure parameters

• Chemical name: Bis[4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(pyridin-2-yl)-6-methylpyrimidine] iron(II) ditetrafluoroborate hydrate
• Formula: C30 H30.22 B2 F8 Fe N10 O1.11
• Calculated formula: C30 H30 B2 F8 Fe N10 O0.105
• Title of publication: Unprecedented bistability domain and interplay between spin crossover and polymorphism in a mononuclear iron(ii) complex.
• Authors of publication: Bushuev, Mark B.; Daletsky, Vasiliy A.; Pishchur, Denis P.; Gatilov, Yuri V.; Korolkov, Ilya V.; Nikolaenkova, Elena B.; Krivopalov, Viktor P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 10
• Pages of publication: 3906 - 3910
• a: 12.035 ± 0.002 Å
• b: 19.525 ± 0.004 Å
• c: 15.481 ± 0.002 Å
• α: 90°
• β: 108.034 ± 0.012°
• γ: 90°
• Cell volume: 3459.1 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1964
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.2104
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No