Information card for entry 1552216

Structure parameters

• Chemical name: (tropolonato)-(tris(6-methyl-2-pyridylmethyl)amine)-zinc(II) hexafluorophosphate toluene solvate
• Formula: C38.5 H41 F6 N4 O2 P Zn
• Calculated formula: C38.5 H41 F6 N4 O2 P Zn
• SMILES: C12C(C=CC=CC=1)=[O][Zn]13([N](Cc4[n]1c(ccc4)C)(Cc1[n]3c(ccc1)C)Cc1nc(ccc1)C)O2.[P](F)(F)(F)(F)(F)[F-].Cc1ccccc1.Cc1ccccc1
• 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: 15.5155 ± 0.0007 Å
• b: 13.3294 ± 0.0005 Å
• c: 18.3984 ± 0.0008 Å
• α: 90°
• β: 103.643 ± 0.005°
• γ: 90°
• Cell volume: 3697.7 ± 0.3 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: 0.0696
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No