Information card for entry 7223510

Structure parameters

• Formula: C62 H58 Dy2 N4 Ni2 O18
• Calculated formula: C62 H58 Dy2 N4 Ni2 O18
• SMILES: C[O]1c2cccc3c2[O]2[Dy]45671([N](=Cc1cccc(OC)c1O5)c1ccccc1[O]16[Ni]562([O]28c9c([N]%10=Cc%11cccc(OC)c%11O[Dy]%11%122%10([O](C)c2cccc%10c2[O]%11[Ni]218([N](=C%10)c1ccccc1[O]42)[O]=C(O%12)C)([O]6c1c([N]5=C3)cccc1)[OH]C)cccc9)[O]=C(O7)C)[OH]C
• Title of publication: Isoskeletal Schiff base polynuclear coordination clusters: synthetic and theoretical aspects
• Authors of publication: Griffiths, Kieran; Dokorou, Vassiliki N.; Spencer, John; Abdul-Sada, Alaa; Vargas, Alfredo; Kostakis, George E.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 704
• a: 10.4776 ± 0.0004 Å
• b: 21.3408 ± 0.0008 Å
• c: 14.3681 ± 0.0005 Å
• α: 90°
• β: 106.977 ± 0.004°
• γ: 90°
• Cell volume: 3072.7 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No