Information card for entry 1552217

Structure parameters

• Chemical name: (3,5-di-tert-butyl-catecholato)-(tris(6-methyl-2-pyridylmethyl)amine)-zinc(II) hexafluorophosphate toluene solvate
• Formula: C42 H52 F6 N4 O2 P Zn
• Calculated formula: C42 H52 F6 N4 O2 P Zn
• Title of publication: Single-ion anisotropy and exchange coupling in cobalt(ii)-radical complexes: insights from magnetic and ab initio studies
• Authors of publication: Gransbury, Gemma K.; Boulon, Marie-Emmanuelle; Mole, Richard A.; Gable, Robert W.; Moubaraki, Boujemaa; Murray, Keith S.; Sorace, Lorenzo; Soncini, Alessandro; Boskovic, Colette
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 11.5686 ± 0.0001 Å
• b: 31.881 ± 0.0004 Å
• c: 22.0748 ± 0.0002 Å
• α: 90°
• β: 94.031 ± 0.001°
• γ: 90°
• Cell volume: 8121.45 ± 0.14 ų
• Cell temperature: 130.01 ± 0.1 K
• Ambient diffraction temperature: 130.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No