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Information card for entry 4339483
Preview
| Coordinates | 4339483.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C41 H35 Cl6 Mn3 N12 Ni O10 |
|---|---|
| Calculated formula | C39 H33 Mn3 N12 Ni O10 |
| SMILES | N(=N#N)[Mn]1234[O]=C(O[Mn]567([O]2[Mn]2(N=N#N)([O]=C(O1)c1ccccc1)(OC(=[O]5)c1ccccc1)[O]14[Ni]45([O]37Cc3[n]4cccc3)([n]3c(cccc3)C1)[n]1c(cccc1)C[O]625)N=N#N)c1ccccc1 |
| Title of publication | Heterometallic cubane single-molecule magnets. |
| Authors of publication | Feng, Patrick L.; Beedle, Christopher C.; Wernsdorfer, Wolfgang; Koo, Changhyun; Nakano, Motohiro; Hill, Stephen; Hendrickson, David N. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 20 |
| Pages of publication | 8126 - 8128 |
| a | 15.453 ± 0.004 Å |
| b | 15.453 Å |
| c | 38.06 ± 0.01 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 7871 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 161 |
| Hermann-Mauguin space group symbol | R 3 c :H |
| Hall space group symbol | R 3 -2"c |
| Residual factor for all reflections | 0.0394 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.099 |
| Weighted residual factors for all reflections included in the refinement | 0.1002 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259049 (current) | 2020-11-09 | cif/4/33/94/ Changed the value of the _symmetry_cell_setting data item from 'rhombohedral' back to 'trigonal' in entries 4339483, 4339484. |
4339483.cif |
| 259042 | 2020-11-08 | cif/4/33/94/ Removed the _space_group.IT_number data item since it had an incorrect value, changed the value of the _symmetry_cell_setting data item from 'trigonal' to 'rhombohedral' and renamed several space group related data items in entries 4339483, 4339484. |
4339483.cif |
| 204147 | 2017-12-11 | cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887. |
4339483.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4339483.cif |
| 117349 | 2014-06-14 | cif/ Adding structures of 4339483, 4339484 via cif-deposit CGI script. |
4339483.cif |
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