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Information card for entry 1540540
Preview
| Coordinates | 1540540.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C80 H98 Cl10 Mn6 N10 O32 |
|---|---|
| Calculated formula | C68 H70 Cl2 Mn6 N10 O30 |
| SMILES | [Mn]12345[O]6[Mn]789(O[N]5=C(c5[n]4cccc5)CC(c4ccccc4)CC4=[N]5[Mn]%10%11%12([O]%13[Mn]%14%15(O5)([O]=C(O[Mn]%13(OC(=[O]%11)C)([O]=C(O%12)C)(OC(=[O]%14)C)[n]5ccccc5)C)[N](O%10)=C(CC(CC(=[N]9O1)c1[n]8cccc1)c1ccccc1)c1[n]%15cccc1)[n]1c4cccc1)[O]=C(O[Mn]6([O]=C(O2)C)(OC(=[O]3)C)([O]=C(O7)C)[n]1ccccc1)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | Supramolecular aggregates of single-molecule magnets: exchange-biased quantum tunneling of magnetization in a rectangular [Mn3]4tetramer |
| Authors of publication | Nguyen, Tu N.; Wernsdorfer, Wolfgang; Shiddiq, Muhandis; Abboud, Khalil A.; Hill, Stephen; Christou, George |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 2 |
| Pages of publication | 1156 |
| a | 16.7797 ± 0.0018 Å |
| b | 16.9615 ± 0.0018 Å |
| c | 20.538 ± 0.004 Å |
| α | 93.849 ± 0.003° |
| β | 105.068 ± 0.003° |
| γ | 116.263 ± 0.002° |
| Cell volume | 4948.4 ± 1.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0937 |
| Residual factor for significantly intense reflections | 0.0732 |
| Weighted residual factors for significantly intense reflections | 0.2028 |
| Weighted residual factors for all reflections included in the refinement | 0.2163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 175904 (current) | 2016-02-04 | cif/ Updating files of 1540538, 1540539, 1540540, 1540541 Original log message: Adding full bibliography for 1540538--1540541.cif. |
1540540.cif |
| 170345 | 2015-11-17 | cif/ Adding structures of 1540538, 1540539, 1540540, 1540541 via cif-deposit CGI script. |
1540540.cif |
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Users of the data should acknowledge the original authors of the
structural data.