Information card for entry 7016726

Structure parameters

• Common name: Ni6-benzoato-cluster
• Formula: C84 H72 N12 Ni6 O18
• Calculated formula: C84 H72 N12 Ni6 O18
• SMILES: Cc1cccc2C=[N]3[O]4[Ni]5678[N](=Cc9[n]5c(ccc9)C)[O]5[Ni]9%10%11([n]%12c(C)cccc%12C=[N]9[O]9[Ni]%12%13%14%15[O]([Ni]%163([n]12)([O]=C(c1ccccc1)O%14)[O]([Ni]14([N](=Cc2[n]1c(C)ccc2)[O]8%10)([O]=C(O%16)c1ccccc1)OC(=[O]7)c1ccccc1)[N]%12=Cc1[n]%13c(C)ccc1)[N]1=Cc2[n](c(C)ccc2)[Ni]591([O]=C(O%11)c1ccccc1)OC(=[O]%15)c1ccccc1)[O]=C(O6)c1ccccc1
• Title of publication: Use of 6-methylpyridine-2-carbaldehydeoxime in nickel(ii) carboxylate chemistry: synthetic, structural and magnetic properties of penta and hexanuclear complexes.
• Authors of publication: Escuer, Albert; Vlahopoulou, Gina; Mautner, Franz A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 39
• Pages of publication: 10109 - 10116
• a: 12.0616 ± 0.0012 Å
• b: 12.9951 ± 0.0006 Å
• c: 15.35 ± 0.0007 Å
• α: 114.766 ± 0.002°
• β: 100.937 ± 0.003°
• γ: 99.045 ± 0.003°
• Cell volume: 2068 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0465
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No