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Information card for entry 1560729
Preview
| Coordinates | 1560729.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C126 H84 Cl4 F18 Mn N24 Ni4 O18 S6 |
|---|---|
| Calculated formula | C126 H84 Cl4 F18 Mn N24 Ni4 O18 S6 |
| SMILES | c1cccc2c3ccc4c[n]3[Ni]356([n]12)[n]1c(c2[n]3cc(cc2)c2ccc3[n](c2)[Ni]278([n]9ccccc39)[n]3ccccc3c3[n]2cc(c2ccc9c%10cccc[n]%10[Ni]%10%11([n]9c2)([n]2ccccc2c2[n]%10cc(cc2)c2ccc9[n]([Ni]%10%12([n]%13c(ccc4c%13)c4[n]%12cccc4)([n]4cc(ccc4c4cccc[n]%104)c4c[n]7c(cc4)c4cccc[n]84)[n]4ccccc94)c2)[n]2cc(c4c[n]5c(c5[n]6cccc5)cc4)ccc2c2cccc[n]%112)cc3)cccc1.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].Cl[Mn](Cl)([Cl-])[Cl-].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 | 32.5915 ± 0.0013 Å |
| b | 19.6893 ± 0.0007 Å |
| c | 26.8651 ± 0.0012 Å |
| α | 90° |
| β | 116.807 ± 0.003° |
| γ | 90° |
| Cell volume | 15386.7 ± 1.1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.2527 |
| Residual factor for significantly intense reflections | 0.2397 |
| Weighted residual factors for significantly intense reflections | 0.5481 |
| Weighted residual factors for all reflections included in the refinement | 0.566 |
| Goodness-of-fit parameter for all reflections included in the refinement | 5.029 |
| 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. |
1560729.cif |
| 262334 | 2021-03-02 | cif/ Adding structures of 1560727, 1560728, 1560729, 1560730, 1560731, 1560732, 1560733, 1560734 via cif-deposit CGI script. |
1560729.cif |
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Users of the data should acknowledge the original authors of the
structural data.