Information card for entry 7701808

Structure parameters

• Chemical name: Octakis[2,4-di(pyrazol-1-yl)-1,3,5-triazine]-tetrairon(II) octa-tetrafluoroborate hemi[2-(trifluoroboryl)-1H-pyrazole] acetonitrile (8/5.9) solvate
• Formula: C85.3 H75.7 B8.5 F33.5 Fe4 N62.9
• Calculated formula: C85.3 H75.7 B8.5 F33.5 Fe4 N62.9
• Title of publication: Molecular Squares, Coordination Polymers and Mononuclear Complexes Supported by 2,4-Dipyrazolyl-6H-1,3,5-triazine and 4,6-Dipyrazolylpyrimidine Ligands
• Authors of publication: Capel Berdiell, Izar; Farmiloe, Sarah E.; Kulmaczewski, Rafal; Halcrow, Malcolm
• Journal of publication: Dalton Transactions
• Year of publication: 2019
• a: 16.1862 ± 0.0006 Å
• b: 17.2352 ± 0.0005 Å
• c: 23.7427 ± 0.0007 Å
• α: 97.839 ± 0.002°
• β: 91.234 ± 0.003°
• γ: 105.4 ± 0.003°
• Cell volume: 6314.5 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.2221
• Weighted residual factors for all reflections included in the refinement: 0.2353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No