Information card for entry 7223507

Structure parameters

• Formula: C82 H92 N4 Ni4 O22
• Calculated formula: C78.5 H78 N4 Ni4 O18.5
• SMILES: c1ccc2c(cc3c(c2)[N]2[Ni]45(Oc6c(C=2)cccc6OC)([O]26c7c(cc8ccccc8c7)[N]7=Cc8cccc(c8O[Ni]827([OH]C)[O]27c9c(cc%10c(cccc%10)c9)[N]9[Ni]62(Oc2c(cccc2C=9)OC)([OH]C)[O]35[Ni]237([N](=Cc5cccc(c5O2)OC)c2cc5ccccc5cc2[O]483)[OH]C)OC)[OH]C)c1.CO.CO.CO
• 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: 18.0377 ± 0.0013 Å
• b: 18.3422 ± 0.0013 Å
• c: 29.9 ± 0.002 Å
• α: 71.347 ± 0.002°
• β: 71.67 ± 0.002°
• γ: 67.774 ± 0.002°
• Cell volume: 8462.6 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.175
• Weighted residual factors for all reflections included in the refinement: 0.1896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No