Information card for entry 7223508

Structure parameters

• Formula: C92 H112 Cl2 Dy2 N4 Ni2 O30
• Calculated formula: C92 H112 Cl2 Dy2 N4 Ni2 O30
• SMILES: COc1cccc2c1O[Dy]1345([N](=C2)c2cc6ccccc6cc2[O]21[Ni]167(O4c4c([O]3C)cccc4C=[N]1c1cc3ccccc3cc1[O]6[Dy]1346([N](=Cc8cccc(c8O1)OC)c1cc8ccccc8cc1[O]73[Ni]132([N](=Cc2cccc([O]4C)c2[O]61)c1cc2ccccc2cc1[O]53)[OH]CC)([OH]CC)[OH]CC)[OH]CC)([OH]CC)[OH]CC.OCC.C(C)O.Cl(=O)(=O)(=O)[O-].OCC.C(C)O.Cl(=O)(=O)(=O)[O-]
• 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: 12.1956 ± 0.00019 Å
• b: 19.3817 ± 0.0006 Å
• c: 20.2019 ± 0.0007 Å
• α: 90°
• β: 98.464 ± 0.002°
• γ: 90°
• Cell volume: 4723.1 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• 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: 0.0451
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No