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Information card for entry 2310008
Preview
| Coordinates | 2310008.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C7 H16 Cu Mn N2 O11 |
|---|---|
| Calculated formula | C7 H16 Cu Mn N2 O11 |
| SMILES | [Cu]123([OH2])OC4C(O[Mn]([O]=4)([OH2])[OH2])=[N]2CCC[N]3=C2C(O1)=[O][Mn]1(O2)([OH2])([OH2])[O]=C2C(O1)=[N]1[Cu]3(O2)(OC(=O)C([O-])=[N]3CCC1)[OH2].O.O.O.O |
| Title of publication | Experimental determination of spin-dependent electron density by joint refinement of X-ray and polarized neutron diffraction data |
| Authors of publication | Deutsch, Maxime; Claiser, Nicolas; Pillet, Sébastien; Chumakov, Yurii; Becker, Pierre; Gillet, Jean-Michel; Gillon, Béatrice; Lecomte, Claude; Souhassou, Mohamed |
| Journal of publication | Acta Crystallographica Section A |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | 675 - 686 |
| a | 12.7158 ± 0.0003 Å |
| b | 21.352 ± 0.0005 Å |
| c | 5.1745 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1404.92 ± 0.07 Å3 |
| Cell temperature | 10 ± 5 K |
| Ambient diffraction temperature | 10 ± 5 K |
| Number of distinct elements | 6 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0366 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.0599 |
| Weighted residual factors for all reflections included in the refinement | 0.0615 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176809 (current) | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2310008.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2310008.cif |
| 71337 | 2013-01-18 | cif/ Adding structures of 2310008 via cif-deposit CGI script. |
2310008.cif |
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Users of the data should acknowledge the original authors of the
structural data.