Information card for entry 4318352

Structure parameters

• Formula: C32 H44 B2 Co F8 N12
• Calculated formula: C32 H44 B2 Co F8 N12
• SMILES: [B](F)(F)(F)[F-].[Co]1234([n]5c(cc(C)n5C(n5c(cc(C)[n]15)C)n1c(cc(C)[n]31)C)C)[n]1c(cc(C)n1C(n1c(cc(C)[n]21)C)n1c(cc(C)[n]41)C)C.[B](F)(F)(F)[F-]
• Title of publication: Solid-State Structural and Magnetic Investigations of {M[HC(3,5-Me2pz)3]2}(BF4)2 (M = Fe, Co, Ni, Cu): Observation of a Thermally Induced Solid-State Phase Change Controlling an Iron(II) Spin-State Crossover
• Authors of publication: Daniel L. Reger; Christine A. Little; Mark D. Smith; Gary J. Long
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 4453 - 4460
• a: 20.3012 ± 0.0012 Å
• b: 10.3039 ± 0.0006 Å
• c: 19.6375 ± 0.0012 Å
• α: 90°
• β: 111.464 ± 0.001°
• γ: 90°
• Cell volume: 3822.9 ± 0.4 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.0623
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No