Information card for entry 7212108

Structure parameters

• Formula: C100 H114 N12 Na2 Ni5 O28
• Calculated formula: C100 H114 N12 Na2 Ni5 O28
• SMILES: [Ni]123[N](=Cc4cccc(c4[O]14)[O]1CC)CC[N]2=Cc2cccc(c2[O]23)[O](CC)[Na]124([OH2])[OH2].[Ni]123[N](=Cc4cccc(OCC)c4[O]24)CC[N]1=Cc1c(c(OCC)ccc1)[O]3[Na]41[O]2[Ni]34[N](=Cc5c2c(OCC)ccc5)CC[N]4=Cc2cccc(c2[O]31)OCC.[Ni]123[N](=Cc4cccc(c4O2)OCC)CC[N]1=Cc1cccc(c1O3)OCC.[Ni]123[N](=Cc4cccc(c4O2)OCC)CC[N]1=Cc1cccc(c1O3)OCC.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: A unique example of a three component cocrystal of metal complexes
• Authors of publication: Nayak, Malabika; Jana, Arpita; Fleck, Michel; Hazra, Susanta; Mohanta, Sasankasekhar
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 1416
• a: 20.905 ± 0.002 Å
• b: 25.404 ± 0.002 Å
• c: 18.869 ± 0.002 Å
• α: 90°
• β: 90.788 ± 0.003°
• γ: 90°
• Cell volume: 10019.8 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No