Information card for entry 7228279

Structure parameters

• Formula: C110 H107 N5 Na2 Ni6 O24
• Calculated formula: C110 H107 N5 Na2 Ni6 O24
• SMILES: c12ccccc1[N]1=Cc3c([O]4[Ni]5678OC(=[O][Ni]9%1014[O]12[Ni]24%11[N]%12=Cc%13c([O]2[Ni]2%14%15%16OC(=[O][Ni]%17%18%19([N](=Cc%20ccccc%20[O]%15%18)c%15c(cccc%15)[O]%19([Ni]%15%18([N](=Cc%19ccccc%19[O]5%15)c5c([O]4%17%18)cccc5)([O]9c4ccccc%124)[OH]6%10)[Na]([O]=C(c4ccccc4)O[Na]1([O]=C(C)C)[O]2=C(c1ccccc1)O%14)([O]=C(c1ccccc1)O)[O]7=C(c1ccccc1)O8)[OH]%11%16)c1ccccc1)cccc%13)c1ccccc1)cccc3.CCOCC.C(CC)[NH+](CCC)CCC
• Title of publication: An octanuclear Schiff-base complex with a Na2Ni6 core: structure, magnetism and DFT calculations
• Authors of publication: Machata, Marek; Nemec, Ivan; Herchel, Radovan; Trávníček, Zdeněk
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 42
• Pages of publication: 25821
• a: 17.9459 ± 0.0005 Å
• b: 27.5058 ± 0.0006 Å
• c: 26.723 ± 0.0007 Å
• α: 90°
• β: 126.788 ± 0.012°
• γ: 90°
• Cell volume: 10564 ± 1.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1244
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1629
• Weighted residual factors for all reflections included in the refinement: 0.1802
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No