Information card for entry 4515997

Structure parameters

• Formula: C64 H100 Er4 N8 Ni4 O36
• Calculated formula: C64 H100 Er4 N8 Ni4 O36
• SMILES: [OH]12[Er]345678[OH]9[Ni]%10%11%12([N](=Cc%13c(c(ccc%13)[O]8C)[O]4%12[Ni]48%121[N](=Cc1c%13c(ccc1)[O](C)[Er]1%1429([O]%118%13)([O]=C(O%12)C)[OH][Er]289%11([OH]%12[Er]%13%15%16([OH]3)([O]=C(O5)C)(OC(=[O]6)C)[OH]2[Ni]235([N](=Cc6c(c(ccc6)[O]%11C)[O]85[Ni]56%12([N](=Cc8c(c(ccc8)[O]%16C)[O]%1336)CC[NH]5CCO)OC(=[O]%15)C)CC[NH]2CCO)OC(=[O]9)C)([O]=C(O1)C)OC(=[O]%14)C)CC[NH]4CCO)CC[NH]%10CCO)OC(=[O]7)C.O.O
• Title of publication: Heterometallic Octanuclear Ni^II₄Ln^III₄ (Ln = Y, Gd, Tb, Dy, Ho, Er) Complexes Containing Ni^II₂Ln^III₂O₄ Distorted Cubane Motifs: Synthesis, Structure, and Magnetic Properties.
• Authors of publication: Kalita, Pankaj; Goura, Joydeb; Herrera, Juan Manuel; Colacio, Enrique; Chandrasekhar, Vadapalli
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 5202 - 5211
• a: 12.9222 ± 0.0003 Å
• b: 15.4758 ± 0.0003 Å
• c: 23.4658 ± 0.0004 Å
• α: 90°
• β: 96.601 ± 0.001°
• γ: 90°
• Cell volume: 4661.61 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No