Information card for entry 4310288

Structure parameters

• Chemical name: [mue-tris(1,4-bis(tetrazol-1-yl)butane-N4,N4')iron(II)] bis(hexafluorophosphate solvate (methanol, water)
• Formula: C18 H30 F12 Fe N24 O1.3 P2
• Calculated formula: C18 H30 F12 Fe N24 O1.072 P2
• Title of publication: Structure and Physical Properties of [μ-Tris(1,4-bis(tetrazol-1-yl)butane-N4,N4')iron(II)] Bis(hexafluorophosphate), a New Fe(II) Spin-Crossover Compound with a Three-Dimensional Threefold Interlocked Crystal Lattice
• Authors of publication: C. Matthias Grunert; Johannes Schweifer; Peter Weinberger; Wolfgang Linert; Kurt Mereiter; Gerfried Hilscher; Martin Müller; Günter Wiesinger; Petra J. van Koningsbruggen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 155 - 165
• a: 10.989 ± 0.003 Å
• b: 10.989 ± 0.003 Å
• c: 8.702 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 910.1 ± 0.4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No