Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8102299
Preview
| Coordinates | 8102299.cif |
|---|
| Formula | C19 H23 Mn N3 O10 S |
|---|---|
| Calculated formula | C19 H23 Mn N3 O10 S |
| SMILES | [Mn]1([OH2])([OH2])([OH2])([OH2])[n]2ccccc2c2[n]1cccc2.S(=O)(=O)(NCC(=O)[O-])c1ccc(C(=O)[O-])cc1 |
| Title of publication | Crystal structure of tetraaqua-2,2'-bipyridinemanganese(II) 4-(sulfonyl-glycine)benzoic acid, [Mn(H2O)4(C10H8N2)][C10H7NO6S] |
| Authors of publication | Wen-Ying Zhang; Shuai Yuan |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2008 |
| Journal volume | 223 |
| Journal issue | 2 |
| Pages of publication | 149 |
| a | 7.6391 ± 0.0011 Å |
| b | 13.1605 ± 0.0018 Å |
| c | 13.245 ± 0.0018 Å |
| α | 64.329 ± 0.002° |
| β | 73.977 ± 0.002° |
| γ | 86.683 ± 0.002° |
| Cell volume | 1150.6 ± 0.3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.0806 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.0958 |
| Weighted residual factors for all reflections included in the refinement | 0.1145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211175 (current) | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8102299.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102299.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102299.cif |
| 13038 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102299 via cif-deposit CGI script. |
8102299.cif |
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.