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Information card for entry 1560731
Preview
| Coordinates | 1560731.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C126 H84 Br4 Cu F18 N24 Ni4 O18 S6 |
|---|---|
| Calculated formula | C126 H84 Br4 Cu F18 N24 Ni4 O18 S6 |
| SMILES | c1cccc2c3ccc4c[n]3[Ni]356([n]12)[n]1ccccc1c1[n]3cc(cc1)c1ccc2[n](c1)[Ni]137([n]8ccccc28)[n]2ccccc2c2[n]1cc(c1ccc8c9cccc[n]9[Ni]9%10([n]8c1)([n]1ccccc1c1[n]9cc(cc1)c1ccc8[n]([Ni]9%11([n]%12c(c%13[n]9cc4cc%13)cccc%12)([n]4ccccc4c4[n]%11cc(cc4)c4ccc(c9cccc[n]39)[n]7c4)[n]3ccccc83)c1)[n]1ccccc1c1ccc(c3c[n]6c(c4[n]5cccc4)cc3)c[n]%101)cc2.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].Br[Cu](Br)([Br-])[Br-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-] |
| Title of publication | Exploiting host‒guest chemistry to manipulate magnetic interactions in metallosupramolecular M4L6 tetrahedral cages |
| Authors of publication | Scott, Aaron J.; Vallejo, Julia; Sarkar, Arup; Smythe, Lucy; Regincós Martí, E.; Nichol, Gary S.; Klooster, Wim T.; Coles, Simon J.; Murrie, Mark; Rajaraman, Gopalan; Piligkos, Stergios; Lusby, Paul J.; Brechin, Euan K. |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| Journal volume | 12 |
| Journal issue | 14 |
| Pages of publication | 5134 - 5142 |
| a | 33.6581 ± 0.0008 Å |
| b | 19.3004 ± 0.0005 Å |
| c | 27.7984 ± 0.0009 Å |
| α | 90° |
| β | 119.638 ± 0.002° |
| γ | 90° |
| Cell volume | 15695.6 ± 0.8 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 9 |
| 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 | 0.1669 |
| Residual factor for significantly intense reflections | 0.1602 |
| Weighted residual factors for significantly intense reflections | 0.4648 |
| Weighted residual factors for all reflections included in the refinement | 0.478 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.397 |
| Diffraction radiation wavelength | 0.6889 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 265928 (current) | 2021-06-05 | cif/ Updating files of 1560727, 1560728, 1560729, 1560730, 1560731, 1560732, 1560733, 1560734 Original log message: Adding full bibliography for 1560727--1560734.cif. |
1560731.cif |
| 262334 | 2021-03-02 | cif/ Adding structures of 1560727, 1560728, 1560729, 1560730, 1560731, 1560732, 1560733, 1560734 via cif-deposit CGI script. |
1560731.cif |
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Users of the data should acknowledge the original authors of the
structural data.