Information card for entry 2209894

Structure parameters

• Chemical name: Bis{μ-[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan- 2-olato}-κ^8^N^2^,O:O,N^2'^-bis[(acetato-κ^2^O,O')nickel(II)]
• Formula: C30 H28 F4 N12 Ni2 O6
• Calculated formula: C30 H28 F4 N12 Ni2 O6
• SMILES: C1C2(c3c(F)cc(F)cc3)Cn3cnc[n]3[Ni]345([O]2[Ni]26([n]7cncn17)([O]=C(O2)C)[n]1cncn1CC(Cn1cnc[n]31)(c1c(F)cc(F)cc1)[O]56)[O]=C(O4)C
• Title of publication: Bis[μ-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-olato]-κ^8^<i>N</i>^2^,<i>O</i>:<i>O</i>,<i>N</i>^2'^-bis[(acetato-κ^2^<i>O</i>,<i>O</i>')nickel(II)]
• Authors of publication: Yun Gong; Wang Tang; Wen-Bin Hou; Zhong-Yong Zha; Chang-Wen Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: m1827 - m1829
• a: 13.617 ± 0.002 Å
• b: 13.883 ± 0.002 Å
• c: 17.501 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3308.5 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes