Information card for entry 4333654

Structure parameters

• Common name: Sm@C2v-C80.BEDT-TTF.0.5toluene
• Formula: C93.5 H12 S8 Sm
• Calculated formula: C93.5 H12 S8 Sm
• Title of publication: Isolation and Crystallographic Characterization of Sm@C2v(3)-C80 Through Cocrystal Formation with NiII(octaethylporphyrin) or Bis(ethylenedithio)tetrathiafulvalene
• Authors of publication: Hua Yang; Zhimin Wang; Hongxiao Jin; Bo Hong; Ziyang Liu; Christine M. Beavers; Marilyn M. Olmstead; Alan L. Balch
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 1275 - 1284
• a: 10.8264 ± 0.0006 Å
• b: 21.5495 ± 0.0011 Å
• c: 22.5795 ± 0.0011 Å
• α: 90°
• β: 101.688 ± 0.004°
• γ: 90°
• Cell volume: 5158.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.116
• Residual factor for significantly intense reflections: 0.0973
• Weighted residual factors for significantly intense reflections: 0.2593
• Weighted residual factors for all reflections included in the refinement: 0.2703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No