Information card for entry 2017371

Structure parameters

• Chemical name: bis[μ-1,3-bis(pentafluorophenyl)propane-1,3-dionato]- κ^3^<i>O</i>,<i>O</i>':<i>O</i>';κ^3^<i>O</i>:<i>O</i>,<i>O</i>'- bis{aqua[1,3-bis(pentafluorophenyl)propane-1,3-dionato- κ^2^<i>O</i>,<i>O</i>']nickel(II)} benzene tetrasolvate
• Formula: C84 H32 F40 Ni2 O10
• Calculated formula: C84 H32 F40 Ni2 O10
• SMILES: c1(c(c(c(F)c(c1F)F)F)C1=CC(=[O][Ni]23(O1)([O]=C(C=C([O]2[Ni]12(OC(=CC(=[O]1)c1c(F)c(F)c(F)c(F)c1F)c1c(c(c(c(c1F)F)F)F)F)([O]=C(C=C([O]32)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)[OH2])c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)[OH2])c1c(F)c(F)c(F)c(F)c1F)F.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: A benzene-rich pseudopolymorph of bis[μ-1,3-bis(pentafluorophenyl)propane-1,3-dionato]-κ^3^<i>O</i>,<i>O</i>':<i>O</i>';κ^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis{aqua[1,3-bis(pentafluorophenyl)propane-1,3-dionato-κ^2^<i>O</i>,<i>O</i>']nickel(II)} benzene tetrasolvate
• Authors of publication: Hori, Akiko; Mizutani, Masaya
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: m415 - m417
• a: 12.0236 ± 0.0013 Å
• b: 12.4384 ± 0.0014 Å
• c: 14.0058 ± 0.0015 Å
• α: 82.98 ± 0.001°
• β: 73.411 ± 0.001°
• γ: 74.536 ± 0.001°
• Cell volume: 1932.4 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0457
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes