Information card for entry 1520014

Structure parameters

• Formula: C62 H122 N2 Ni2 O22 Y2
• Calculated formula: C62 H122 N2 Ni2 O22 Y2
• SMILES: [Y]123456(OC(=O)C(C)(C)C)[O]=C([O]5[Ni]578([O]=C(O1)C(C)(C)C)[O]6[Ni]16([O]=C(O2)C(C)(C)C)([O]4C(=[O]3)C(C)(C)C)[O]=C(O[Y]23(OC(=O)C(C)(C)C)([O]=C([O]13)C(C)(C)C)([O]=C(O5)C(C)(C)C)([O]=C([O]72)C(C)(C)C)[O]86)C(C)(C)C)C(C)(C)C.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC
• Title of publication: Systematic Study of a Family of Butterfly-Like {M ₂ Ln ₂ } Molecular Magnets (M = Mg ^II , Mn ^III , Co ^II , Ni ^II , and Cu ^II ; Ln = Y ^III , Gd ^III , Tb ^III , Dy ^III , Ho ^III , and Er ^III )
• Authors of publication: Moreno Pineda, Eufemio; Chilton, Nicholas F.; Tuna, Floriana; Winpenny, Richard E. P.; McInnes, Eric J. L.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 5930 - 5941
• a: 20.8134 ± 0.0009 Å
• b: 21.3724 ± 0.0008 Å
• c: 18.3457 ± 0.0006 Å
• α: 90°
• β: 101.401 ± 0.003°
• γ: 90°
• Cell volume: 7999.7 ± 0.5 ų
• Cell temperature: 180.1 ± 0.2 K
• Ambient diffraction temperature: 180.1 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No