Information card for entry 4327582

Structure parameters

• Common name: d220ka
• Formula: C32 H44 B2 F8 Fe N12
• Calculated formula: C32 H44 B2 F8 Fe N12
• SMILES: [B](F)(F)(F)[F-].c1c(C)[n]2[Fe]345([n]6c(cc(C)n6C(n2c1C)n1c(cc(C)[n]41)C)C)[n]1c(cc(C)n1C(n1c(cc(C)[n]31)C)n1c(cc(C)[n]51)C)C.[B](F)(F)(F)[F-]
• Title of publication: Variable-Temperature X-ray Structural Investigation of {Fe[HC(3,5-Me2pz)3]2}(BF4)2 (pz = Pyrazolyl Ring): Observation of a Thermally Induced Spin State Change from All High Spin to an Equal High Spin-Low Spin Mixture, Concomitant with the Onset of Nonmerohedral Twinning
• Authors of publication: Daniel L. Reger; Christine A. Little; Victor G. Young; Maren Pink
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 2870 - 2874
• a: 20.338 ± 0.002 Å
• b: 10.3318 ± 0.001 Å
• c: 19.6442 ± 0.0018 Å
• α: 90°
• β: 111.079 ± 0.002°
• γ: 90°
• Cell volume: 3851.6 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No