Information card for entry 4324422

Structure parameters

• Formula: C44 H63 Cl N6 Ni2 O25 S2 Tb2
• Calculated formula: C44 H63 Cl N6 Ni2 O25 S2 Tb2
• SMILES: [Tb]1234([OH]5[Ni]678([N](Nc9sc%10ccccc%10[n]69)=Cc6c([O]17[Ni]179%10[OH]4[Tb]45([O]8%10c8c([O]4C)cccc8C=[N]1Nc1sc8ccccc8[n]71)(OC(=O)C)([O]=C(O9)C)([OH]C)O)c([O]2C)ccc6)[O]=C(O3)C)(OC(=O)C)([OH]C)[OH]C.Cl(=O)(=O)(=O)[O-].OC.OC.OC
• Title of publication: Heterometallic Cubanes: Syntheses, Structures, and Magnetic Properties of Lanthanide(III)-Nickel(II) Architectures
• Authors of publication: Yajie Gao; Lang Zhao; Xuebin Xu; Gong-Feng Xu; Yun-Nan Guo; Jinkui Tang; Zhiliang Liu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 1304 - 1308
• a: 14.38 ± 0.0006 Å
• b: 26.6616 ± 0.0011 Å
• c: 14.9053 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5714.6 ± 0.4 ų
• Cell temperature: 186 ± 2 K
• Ambient diffraction temperature: 186 ± 2 K
• Number of distinct elements: 8
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No