Information card for entry 7709235

Structure parameters

• Formula: C38 H46 La N3 Ni3 O33
• Calculated formula: C38 H46 La N3 Ni3 O33
• SMILES: [La]123456([O]7[Ni]89([O]1c1c(C=[O]9)c9c(c%10c1[O]4[Ni]1([O]3c3c4[O]5[Ni]5([O]2c2c7c(C=[O]8)c7c(c2C=[O]5)cccc7)([O]=Cc4c2c(c3C=[O]1)cccc2)([OH2])[OH2])([O]=C%10)([OH2])[OH2])cccc9)([OH]C)[OH2])(ON(=[O]6)=O)(ON(=O)=O)[OH2].OC.O.O.[O-]N(=O)=O.O.O
• Title of publication: Self-assembly of non-macrocyclic triangular Ni₃Ln clusters.
• Authors of publication: Dais, Tyson N.; Takano, Rina; Ishida, Takayuki; Plieger, Paul G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2022
• Journal volume: 51
• Journal issue: 4
• Pages of publication: 1446 - 1453
• a: 10.4295 ± 0.0008 Å
• b: 19.2819 ± 0.0015 Å
• c: 24.0313 ± 0.0018 Å
• α: 90°
• β: 102.277 ± 0.003°
• γ: 90°
• Cell volume: 4722.2 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0607
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No