Information card for entry 4131343

Structure parameters

• Common name: Lu2@C3v-C82 Ni(OEP)
• Chemical name: Lu2@C3v-C82 Ni(OEP)
• Formula: C120 H44.83 Cl2.5 Lu2 N4 Ni S2.33
• Calculated formula: C120 H44.8342 Cl2.5026 Lu1.9999 N4 Ni S2.3316
• Title of publication: Lu₂@C_2n (2n = 82, 84, 86): Crystallographic Evidence of Direct Lu-Lu Bonding between Two Divalent Lutetium Ions Inside Fullerene Cages.
• Authors of publication: Shen, Wangqiang; Bao, Lipiao; Wu, Yongbo; Pan, Changwang; Zhao, Shasha; Fang, Hongyun; Xie, Yunpeng; Jin, Peng; Peng, Ping; Li, Fang-Fang; Lu, Xing
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 29
• Pages of publication: 9979 - 9984
• a: 25.2648 ± 0.0012 Å
• b: 15.5167 ± 0.0007 Å
• c: 19.4962 ± 0.0009 Å
• α: 90°
• β: 94.4003 ± 0.0013°
• γ: 90°
• Cell volume: 7620.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1419
• Residual factor for significantly intense reflections: 0.1125
• Weighted residual factors for significantly intense reflections: 0.3448
• Weighted residual factors for all reflections included in the refinement: 0.3742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.545
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No