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Information card for entry 2105293
Preview
| Coordinates | 2105293.cif |
|---|---|
| Structure factors | 2105293.hkl |
| Original IUCr paper | HTML |
| Formula | C7 H17 Br2 Mn N O4 |
|---|---|
| Calculated formula | C7 H17 Br2 Mn N O4 |
| SMILES | [Mn](Br)(Br)(OC(=O)[C@@H]1CCC[NH2+]1)([OH]C)([OH]C)[O]=C(O[Mn]([OH]C)([OH]C)(Br)Br)[C@@H]1CCC[NH2+]1 |
| Title of publication | Structures from Mn<i>X</i>~2~ and proline: isomorphous racemic compounds and a series of chiral non-isomorphous chain polymers |
| Authors of publication | Lamberts, Kevin; Englert, Ulli |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | 610 - 618 |
| a | 8.286 ± 0.002 Å |
| b | 8.256 ± 0.002 Å |
| c | 9.387 ± 0.003 Å |
| α | 90° |
| β | 92.172 ± 0.004° |
| γ | 90° |
| Cell volume | 641.7 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0416 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.062 |
| Weighted residual factors for all reflections included in the refinement | 0.0643 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180911 (current) | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/52. |
2105293.cif 2105293.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105293.cif 2105293.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2105293.cif 2105293.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2105293.cif 2105293.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2105293.cif 2105293.hkl |
| 71144 | 2013-01-18 | cif/ Adding structures of 2105292, 2105293, 2105294, 2105295, 2105296, 2105297 via cif-deposit CGI script. |
2105293.cif |
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Users of the data should acknowledge the original authors of the
structural data.