Information card for entry 7032078

Structure parameters

• Formula: C42 H28 Cl6 Fe N8
• Calculated formula: C42 H28 Cl6 Fe N8
• 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: 11.0736 ± 0.0004 Å
• b: 21.6336 ± 0.0008 Å
• c: 16.6271 ± 0.0004 Å
• α: 90°
• β: 95.904 ± 0.003°
• γ: 90°
• Cell volume: 3962.1 ± 0.2 ų
• Cell temperature: 185 ± 1 K
• Ambient diffraction temperature: 185 ± 1 K
• Number of distinct elements: 5
• 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: 0.1018
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for significantly intense reflections: 0.22
• Weighted residual factors for all reflections included in the refinement: 0.2407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No