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Information card for entry 1560727
Preview
| Coordinates | 1560727.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C130 H93 Br4 Co F12 N27 Ni4 O12 S4 |
|---|---|
| Calculated formula | C130 H93 Br4 Co F12 N27 Ni4 O12 S4 |
| SMILES | Br[Co](Br)([Br-])[Br-].[Ni]12345[n]6cc(ccc6c6[n]1cccc6)c1ccc6[n]([Ni]789([n]%10cc(c%11ccc%12[n]([Ni]%13%14([n]%15cc(c%16ccc([n]5c%16)c5[n]4cccc5)ccc%15c4[n]%13cccc4)([n]4ccccc4c4[n]%14cc(cc4)c4ccc5[n]([Ni]%13%14([n]%15cc(c%16ccc([n]9c%16)c9[n]8cccc9)ccc%15c8[n]%13cccc8)([n]8ccccc58)[n]5ccccc5c5[n]%14cc(c8c[n]2c(cc8)c2[n]3cccc2)cc5)c4)[n]2ccccc%122)c%11)ccc%10c2[n]7cccc2)[n]2ccccc62)c1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC.N#CC.N#CC |
| 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 | 31.1965 ± 0.0006 Å |
| b | 18.5947 ± 0.0003 Å |
| c | 28.7563 ± 0.0006 Å |
| α | 90° |
| β | 110.013 ± 0.002° |
| γ | 90° |
| Cell volume | 15673.9 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 9 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.112 |
| Residual factor for significantly intense reflections | 0.0744 |
| Weighted residual factors for significantly intense reflections | 0.1485 |
| Weighted residual factors for all reflections included in the refinement | 0.1673 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| 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. |
1560727.cif |
| 262334 | 2021-03-02 | cif/ Adding structures of 1560727, 1560728, 1560729, 1560730, 1560731, 1560732, 1560733, 1560734 via cif-deposit CGI script. |
1560727.cif |
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Users of the data should acknowledge the original authors of the
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