Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2225891
Preview
| Coordinates | 2225891.cif |
|---|---|
| Structure factors | 2225891.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetraaquabis[4-(imidazol-1-yl-κ<i>N</i>^3^)benzoato]manganese(II) |
|---|---|
| Formula | C20 H22 Mn N4 O8 |
| Calculated formula | C20 H22 Mn N4 O8 |
| SMILES | [OH2][Mn]([n]1cn(cc1)c1ccc(cc1)C(=O)[O-])([n]1cn(cc1)c1ccc(cc1)C(=O)[O-])([OH2])([OH2])[OH2] |
| Title of publication | Tetraaquabis[4-(imidazol-1-yl-κ<i>N</i>^3^)benzoato]manganese(II) |
| Authors of publication | Zhu, Lei; Wang, Dabin; Xu, Hongyan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 5 |
| Pages of publication | m513 |
| a | 12.278 ± 0.012 Å |
| b | 11.026 ± 0.011 Å |
| c | 7.978 ± 0.007 Å |
| α | 90° |
| β | 96.91 ± 0.02° |
| γ | 90° |
| Cell volume | 1072.2 ± 1.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.037 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.107 |
| Weighted residual factors for all reflections included in the refinement | 0.1126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.913 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181179 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/58. |
2225891.cif 2225891.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2225891.cif 2225891.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225891.cif 2225891.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. | 2225891.cif 2225891.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225891.cif 2225891.hkl |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2225891.cif 2225891.hkl |
| 1208 | 2010-06-08 | hkl/2/ Adding Fobs data for the most recent Acta Cryst. deposition. |
2225891.cif 2225891.hkl |
| 1197 | 2010-06-06 | cif/2/ Adding data from the Acta-Cryst-E-2010_05 processing directory. |
2225891.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.