Information card for entry 7109812

Structure parameters

• Chemical name: μ-Hexafluorosilicato-tetrakis[μ-1,3-bis(pyridazin-4-yl)benzene- κ^2^N^2^:N^2'^]-diaquadicopper(II) bis-hexafluorophosphate, solvate with 4 chloroform
• Formula: C60 H48 Cl12 Cu2 F18 N16 O2 P2 Si
• Calculated formula: C56 H44 Cu2 F18 N16 O2 P2 Si
• SMILES: c1c2ccn[n]1[Cu]134([F][Si]([F][Cu]([n]5cc(ccn5)c5cc(c6c[n]1ncc6)ccc5)([n]1cc(ccn1)c1cc2ccc1)([n]1nccc(c1)c1cc(c2c[n]4ncc2)ccc1)([n]1nccc(c1)c1cc(c2c[n]3ncc2)ccc1)[OH2])(F)(F)(F)F)[OH2].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Self-assembly cavitand precisely recognizing hexafluorosilicate: a concerted action of two coordination and twelve CHF bonds
• Authors of publication: Anna S. Degtyarenko; Eduard B. Rusanov; Antonio Bauza; Antonio Frontera; Harald Krautscheid; Alexander N. Chernega; Andriy A. Mokhire; Konstantin V. Domasevitch
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 9018
• a: 12.612 ± 0.0009 Å
• b: 12.6185 ± 0.0007 Å
• c: 25.342 ± 0.002 Å
• α: 90°
• β: 99.262 ± 0.009°
• γ: 90°
• Cell volume: 3980.5 ± 0.5 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 9
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 0.845
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No