Information card for entry 4333655

Structure parameters

• Common name: Sm@C2v(3)-C80.Ni(OEP).1.68 toluene.0.32 benzene
• Formula: C129.68 H59.36 N4 Ni Sm
• Calculated formula: C129.682 H59.364 N4 Ni Sm0.99
• 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: 20.3181 ± 0.0007 Å
• b: 14.7432 ± 0.0005 Å
• c: 25.3393 ± 0.0008 Å
• α: 90°
• β: 96.408 ± 0.002°
• γ: 90°
• Cell volume: 7543.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1253
• Residual factor for significantly intense reflections: 0.0936
• Weighted residual factors for significantly intense reflections: 0.2688
• Weighted residual factors for all reflections included in the refinement: 0.3126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No