Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2105979
Preview
| Coordinates | 2105979.cif |
|---|---|
| Structure factors | 2105979.hkl |
| Original IUCr paper | HTML |
| Formula | C9 H23 I2 Mn N3 O7 |
|---|---|
| Calculated formula | C9 H23 I2 Mn N3 O7 |
| SMILES | [Mn]1([OH2])(OC(=O)[C@H](C)[NH3+])(OC(=O)[C@@H]([NH3+])C)(OC(=O)[C@H](C)[NH3+])[O]=C(O[Mn]([OH2])([O]=C(O1)[C@@H]([NH3+])C)OC(=O)[C@H](C)[NH3+])[C@H](C)[NH3+].[I-].[I-].[I-].[I-] |
| Title of publication | Enantiopure and racemic alanine as bridging ligands in Ca and Mn chain polymers |
| Authors of publication | Lamberts, Kevin; Möller, Andreas; Englert, Ulli |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | 989 - 998 |
| a | 4.7932 ± 0.0016 Å |
| b | 16.261 ± 0.005 Å |
| c | 11.894 ± 0.004 Å |
| α | 90° |
| β | 92.255 ± 0.006° |
| γ | 90° |
| Cell volume | 926.3 ± 0.5 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 | 0.0537 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.094 |
| Weighted residual factors for all reflections included in the refinement | 0.0987 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181878 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/59. |
2105979.cif 2105979.hkl |
| 180917 | 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 2/10/59. |
2105979.cif 2105979.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. |
2105979.cif 2105979.hkl |
| 128029 | 2014-12-02 | cif/ hkl/ Adding structures of 2105976, 2105977, 2105978, 2105979, 2105980, 2105981, 2105982, 2105983, 2105984, 2105985 via cif-deposit CGI script. |
2105979.cif 2105979.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.