Information card for entry 4347384

Structure parameters

• Formula: C102 H97.5 N12 Na2 Ni8 O33 P3
• Calculated formula: C102 H87 N12 Na2 Ni8 O33 P3
• SMILES: [Ni]12345[O]67[Na]89%10%11[O]%12[Ni]%13%14([O]=C%12c%12ccccc%12)([O]=P%12([O]1[Ni]1%15%16%17[O]3P3(=[O][Ni]%18%19([O]9C(=[O]%18)c9ccccc9)([n]9c(cccc9C=[N]%19[O]28%14)C)[O]4%10[N]2[Ni]47([O]%11C(=[O]4)c4ccccc4)([O]=P([O]51)(c1ccccc1)O[Ni]1457[O]8%15[Na]9%10%11([O]%14[Ni]%15(O%12)([O]=C%14c%12ccccc%12)([n]%12c(cccc%12C=[N]8%15)C)[O]%169[N]8[Ni]9(O3)([O]%10C(=[O]9)c3ccccc3)([n]3c(cccc3C=8)C)[O]%17%11[N]7=Cc3[n]5c(ccc3)C)[O]1C(=[O]4)c1ccccc1)[n]1c(cccc1C=2)C)c1ccccc1)c1ccccc1)[n]1c(cccc1C=[N]6%13)C.O.O.O.O.O.O
• Title of publication: Linked Nickel Metallacrowns from a Phosphonate/2-Pyridyloximate Blend of Ligands: Structure and Magnetic Properties.
• Authors of publication: Escuer, Albert; Mayans, Júlia; Font-Bardia, Mercè
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 3161 - 3168
• a: 18.6908 ± 0.0008 Å
• b: 18.6908 ± 0.0008 Å
• c: 22.3049 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6748.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 190
• Hermann-Mauguin space group symbol: P -6 2 c
• Hall space group symbol: P -6c -2c
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No