Information card for entry 7221719

Structure parameters

• Formula: C76 H76 Co4 N12 O20
• Calculated formula: C76 H76 Co4 N12 O20
• SMILES: COc1cccc2=C[N]3[Co]45(Oc12)([O]1(CC2=C3C(=O)N(N2C)c2ccccc2)[Co]236([N](=Cc7cccc(c7O2)OC)C2C(=O)N(N(C=2C[O]43[Co]234(Oc7c(cccc7C=[N]2C2C(=O)N(N(C=2C[O]53[Co]231(Oc1c(cccc1C=[N]2C1C(=O)N(N(C=1C[O]643)C)c1ccccc1)OC)[OH2])C)c1ccccc1)OC)[OH2])C)c1ccccc1)[OH2])[OH2]
• 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: 15.0627 ± 0.0005 Å
• b: 15.0627 ± 0.0005 Å
• c: 33.6307 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7630.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No