Information card for entry 7223509

Structure parameters

• Formula: C106 H122 Cl2 Dy2 N10 Ni2 O28
• Calculated formula: C106 H122 Cl2 Dy2 N10 Ni2 O28
• SMILES: N(C=[O][Dy]12345([O]6c7c([N]8=Cc9cccc%10c9[O]9[Dy]%11%12%13([N](=Cc%14cccc(OC)c%14O%12)c%12cc(ccc%12[O]%12%13[Ni]%13%14([O]=CN(C)C)([N](=Cc%15cccc(c%15[O]4%13)[O]3C)c3cc(ccc3[O]%11%14)c3ccccc3)[O]5(c3c([N]2=Cc2cccc(OC)c2O1)cc(cc3)c1ccccc1)[Ni]689%12[O]=CN(C)C)c1ccccc1)([O]%10C)([O]=CN(C)C)[O]=CN(C)C)cc(cc7)c1ccccc1)[O]=CN(C)C)(C)C.CCOCC.Cl(=O)(=O)(=O)[O-].CCOCC.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: 15.0768 ± 0.0005 Å
• b: 20.6499 ± 0.0005 Å
• c: 17.8256 ± 0.0008 Å
• α: 90°
• β: 103.01 ± 0.004°
• γ: 90°
• Cell volume: 5407.3 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No