Information card for entry 4324421

Structure parameters

• Formula: C44 H63 Cl Dy2 N6 Ni2 O25 S2
• Calculated formula: C44 H60 Cl Dy2 N6 Ni2 O25 S2
• SMILES: [Dy]1234([OH]5[Ni]678([N](Nc9sc%10ccccc%10[n]69)=Cc6c([O]17[Ni]179%10[N](Nc%11sc%12ccccc%12[n]1%11)=Cc1c%11[O]87[Dy]5([O](c%11ccc1)C)(OC(=O)C)([O]=C(O%10)C)([OH]C)(O)[OH]49)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: 14.3202 ± 0.001 Å
• b: 26.7358 ± 0.0018 Å
• c: 14.9334 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5717.4 ± 0.7 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: 0.0368
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No