Information card for entry 7032074

Structure parameters

• Formula: C47 H33.5 B2 F8 Fe N9.5 O4
• Calculated formula: C47 H24 B2 F8 Fe N9.5 O4
• Title of publication: Control of the spin state by charge and ligand substitution: two-step spin crossover behaviour in a novel neutral iron(ii) complex.
• Authors of publication: Seredyuk, Maksym; Znovjyak, Kateryna O.; Kusz, Joachim; Nowak, Maria; Muñoz, M Carmen; Real, Jose Antonio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 43
• Pages of publication: 16387 - 16394
• a: 12.1083 ± 0.0005 Å
• b: 13.8771 ± 0.0007 Å
• c: 14.4185 ± 0.0007 Å
• α: 80.788 ± 0.004°
• β: 68.599 ± 0.004°
• γ: 80.297 ± 0.004°
• Cell volume: 2210.53 ± 0.19 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1961
• Weighted residual factors for all reflections included in the refinement: 0.2494
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No