Information card for entry 7223525

Structure parameters

• Formula: C82 H100 Dy2 F6 N12 Ni2 O26 S2
• Calculated formula: C82 H100 Dy2 F6 N12 Ni2 O26 S2
• SMILES: c1(c2c(ccc1)C=[N]1c3ccccc3[O]34[Dy]561(O2)([O](C)c1cccc2c1[O]5[Ni]153([N](=C2)c2ccccc2[O]1[Dy]1237([N](=Cc8cccc(c8O1)OC)c1ccccc1[O]52[Ni]124([N](=Cc4cccc([O]3C)c4[O]71)c1ccccc1[O]62)[O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C)[O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C)OC.FC(F)(F)S(=O)(=O)[O-].N(C=O)(C)C.FC(F)(F)S(=O)(=O)[O-].N(C=O)(C)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: 16.6632 ± 0.0004 Å
• b: 18.8674 ± 0.0003 Å
• c: 15.7017 ± 0.0003 Å
• α: 90°
• β: 109.993 ± 0.003°
• γ: 90°
• Cell volume: 4638.98 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 8
• 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: 0.0501
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No