Information card for entry 2300053

Structure parameters

• Formula: C24 H48 B2 F8 Fe N24
• Calculated formula: C24 H48 B2 F8 Fe N24
• SMILES: [B](F)(F)(F)[F-].[Fe]([n]1cn(CCC)nn1)([n]1cn(CCC)nn1)([n]1cn(CCC)nn1)([n]1cn(CCC)nn1)([n]1cn(CCC)nn1)[n]1cn(CCC)nn1.[B](F)(F)(F)[F-]
• Title of publication: The deformation tensor ε of the spin transition in the mixed crystal [Fe~0.46~Zn~0.54~(ptz)~6~](BF~4~)~2~
• Authors of publication: Kusz, Joachim; Spiering, Hartmut; Gütlich, Philipp
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2004
• Journal volume: 37
• Journal issue: 4
• Pages of publication: 589 - 595
• a: 10.701 ± 0.002 Å
• b: 10.701 ± 0.002 Å
• c: 31.9 ± 0.008 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 120 ± 0.005°
• Cell volume: 3163.5 ± 1.2 ų
• Cell temperature: 10 ± 1 K
• Ambient diffraction temperature: 10 ± 1 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for all reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.0851
• Goodness-of-fit parameter for all reflections: 1.105
• Goodness-of-fit parameter for significantly intense reflections: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No