Information card for entry 7001851

Structure parameters

• Chemical name: Bis[2,6-di(4-chloropyrazol-1-yl)pyridine]iron(II) ditetrafluoroborate
• Formula: C22 H14 B2 Cl4 F8 Fe N10
• Calculated formula: C22 H14 B1.99667 Cl4 F7.98333 Fe N10
• Title of publication: Thermal and light-induced spin-transitions in iron(ii) complexes of 2,6-bis(4-halopyrazolyl)pyridines: the influence of polymorphism on a spin-crossover compound
• Authors of publication: Pritchard, Ruth; Lazar, Hanane; Barrett, Simon A.; Kilner, Colin A.; Asthana, Saket; Carbonera, Chiara; Létard, Jean-François; Halcrow, Malcolm A.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 33
• Pages of publication: 6656 - 6666
• a: 17.1919 ± 0.0012 Å
• b: 41.318 ± 0.003 Å
• c: 13.4331 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9542 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.1318
• Residual factor for significantly intense reflections: 0.1135
• Weighted residual factors for significantly intense reflections: 0.3199
• Weighted residual factors for all reflections included in the refinement: 0.3368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No