Information card for entry 2300054

Structure parameters

• Formula: C24 H48 B2 F8 Fe0.46 N24 Zn0.54
• Calculated formula: C24 H48 B2 F8 Fe0.46 N24 Zn0.54
• 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: 10.8575 ± 0.0005 Å
• b: 10.8575 ± 0.0005 Å
• c: 31.56 ± 0.003 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 120 ± 0.005°
• Cell volume: 3222 ± 0.4 ų
• Cell temperature: 10 ± 1 K
• Ambient diffraction temperature: 10 ± 1 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for all reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.0716
• Goodness-of-fit parameter for all reflections: 1.103
• Goodness-of-fit parameter for significantly intense reflections: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No