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Information card for entry 1560728
Preview
| Coordinates | 1560728.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C154 H126 Cl4 F18 N38 Ni5 O18 S6 |
|---|---|
| Calculated formula | C138 H102 Cl4 F18 N30 Ni5 O18 S6 |
| SMILES | c1c2ccc3[n]1[Ni]145([n]6ccccc6c6[n]1cc(cc6)c1ccc6[n](c1)[Ni]178([n]9ccccc69)[n]6ccccc6c6[n]1cc(c1c[n]9c(c%10cccc[n]%10[Ni]%10%119([n]9ccccc9c9[n]%10cc(cc9)c9ccc%10[n]([Ni]%12%13([n]%14ccccc%14c%14[n]%12cc2cc%14)([n]2ccccc2c2ccc(c[n]%132)c2ccc(c%12cccc[n]7%12)[n]8c2)[n]2ccccc%102)c9)[n]2ccccc2c2ccc(c[n]%112)c2c[n]5c(c5[n]4cccc5)cc2)cc1)cc6)[n]1ccccc31.FC(F)(F)S(=O)(=O)[O-].FC(F)(S(=O)(=O)[O-])F.FC(F)(F)S(=O)(=O)[O-].C(#N)C.C(#N)C.C(#N)C.Cl[Ni](Cl)(Cl)Cl.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].C(#N)C.C(#N)C.C(#N)C |
| 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 | 31.8614 ± 0.0003 Å |
| b | 20.267 ± 0.0002 Å |
| c | 26.4739 ± 0.0003 Å |
| α | 90° |
| β | 114.773 ± 0.001° |
| γ | 90° |
| Cell volume | 15521.9 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 8 |
| 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 | 0.1396 |
| Residual factor for significantly intense reflections | 0.1274 |
| Weighted residual factors for significantly intense reflections | 0.368 |
| Weighted residual factors for all reflections included in the refinement | 0.3778 |
| Goodness-of-fit parameter for all reflections included in the refinement | 3.07 |
| 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. |
1560728.cif |
| 262334 | 2021-03-02 | cif/ Adding structures of 1560727, 1560728, 1560729, 1560730, 1560731, 1560732, 1560733, 1560734 via cif-deposit CGI script. |
1560728.cif |
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Users of the data should acknowledge the original authors of the
structural data.