Information card for entry 4325086

Structure parameters

• Formula: C97.6 H179.2 Fe2 N16 O14 S4
• Calculated formula: C97.6 H179.2 Fe2 N16 O14 S4
• Title of publication: Effect of Counteranion X on the Spin Crossover Properties of a Family of Diiron(II) Triazole Complexes [FeII2(PMAT)2](X)4
• Authors of publication: Jonathan A. Kitchen; Nicholas G. White; Guy N. L. Jameson; Jeffery L. Tallon; Sally Brooker
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 4586 - 4597
• a: 10.609 ± 0.006 Å
• b: 11.02 ± 0.006 Å
• c: 24.228 ± 0.018 Å
• α: 97.49 ± 0.04°
• β: 97.39 ± 0.04°
• γ: 105.03 ± 0.03°
• Cell volume: 2673 ± 3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.187
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.1896
• Weighted residual factors for all reflections included in the refinement: 0.2517
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No