Information card for entry 4131116

Structure parameters

• Common name: TbNC@Cs(6)-C82/Ni(OEP)/2benzene
• Formula: C131 H56 N5 Ni Tb
• Calculated formula: C131 H56 N5 Ni Tb1.0017
• Title of publication: Triangular Monometallic Cyanide Cluster Entrapped in Carbon Cage with Geometry-Dependent Molecular Magnetism.
• Authors of publication: Liu, Fupin; Gao, Cong-Li; Deng, Qingming; Zhu, Xianjun; Kostanyan, Aram; Westerström, Rasmus; Wang, Song; Tan, Yuan-Zhi; Tao, Jun; Xie, Su-Yuan; Popov, Alexey A.; Greber, Thomas; Yang, Shangfeng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 44
• Pages of publication: 14764 - 14771
• a: 25.3335 ± 0.0014 Å
• b: 15.0135 ± 0.0011 Å
• c: 19.863 ± 0.0013 Å
• α: 90°
• β: 93.987 ± 0.006°
• γ: 90°
• Cell volume: 7536.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1473
• Residual factor for significantly intense reflections: 0.101
• Weighted residual factors for significantly intense reflections: 0.2512
• Weighted residual factors for all reflections included in the refinement: 0.3004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No