Information card for entry 1570588

Structure parameters

• Common name: NdSc2N@Ih(7)-C80/NiOEP/Benzene
• Formula: C128 H56 N5 Nd Ni Sc2
• Calculated formula: C128 H56 N5 Nd Ni Sc2
• Title of publication: Covalency <i>versus</i> magnetic axiality in Nd molecular magnets: Nd-photoluminescence, strong ligand-field, and unprecedented nephelauxetic effect in fullerenes NdM₂N@C₈₀ (M = Sc, Lu, Y).
• Authors of publication: Yang, Wei; Rosenkranz, Marco; Velkos, Georgios; Ziegs, Frank; Dubrovin, Vasilii; Schiemenz, Sandra; Spree, Lukas; de Souza Barbosa, Matheus Felipe; Guillemard, Charles; Valvidares, Manuel; Büchner, Bernd; Liu, Fupin; Avdoshenko, Stanislav M.; Popov, Alexey A.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 2141 - 2157
• a: 25.3 ± 0.005 Å
• b: 14.98 ± 0.003 Å
• c: 39.47 ± 0.008 Å
• α: 90°
• β: 95.44 ± 0.03°
• γ: 90°
• Cell volume: 14892 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0466
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.82656 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No