Information card for entry 7221724

Structure parameters

• Formula: C36 H50 Cl2 Co4 N2 O14
• Calculated formula: C36 H50 Cl2 Co4 N2 O14
• SMILES: [Co]1234([OH]C)Oc5c(OC)cccc5C=[N]4c4ccccc4[O]1[Co]14([O]5([Co]([O]6[Co]75([OH]C)(Oc5c(OC)cccc5C=[N]7c5ccccc65)[O]4C)([O]21C)([O]3C)([OH]C)Cl)C)([OH]C)Cl
• Title of publication: Cobalt(ii/iii), nickel(ii) and copper(ii) coordination clusters employing a monoanionic Schiff base ligand: synthetic, topological and computational mechanistic aspects
• Authors of publication: Loukopoulos, Edward; Berkoff, Benjamin; Griffiths, Kieran; Keeble, Victoria; Dokorou, Vassiliki N.; Tsipis, Athanassios C.; Escuer, Albert; Kostakis, George E.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 35
• Pages of publication: 6753
• a: 11.7862 ± 0.0005 Å
• b: 21.7148 ± 0.0008 Å
• c: 16.764 ± 0.0006 Å
• α: 90°
• β: 101.32 ± 0.004°
• γ: 90°
• Cell volume: 4207 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0938
• 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