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Information card for entry 7109812
Preview
Coordinates | 7109812.cif |
---|---|
Original paper (by DOI) | HTML |
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 |
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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 Å3 |
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 |
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The link is: https://www.crystallography.net/7109812.html
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