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Information card for entry 2225817
Preview
| Coordinates | 2225817.cif |
|---|---|
| Structure factors | 2225817.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis{5-carboxy-2-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-1<i>H</i>- imidazole-4-carboxylato}manganese(II) |
|---|---|
| Formula | C16 H16 Mn N10 O10 |
| Calculated formula | C16 H16 Mn N10 O10 |
| SMILES | c12C(=O)O[Mn]3([n]2c(Cn2cncn2)[nH]c1C(=O)O)([n]1c(Cn2cncn2)[nH]c(c1C(=O)O3)C(=O)O)([OH2])[OH2] |
| Title of publication | Diaquabis{5-carboxy-2-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-1<i>H</i>-imidazole-4-carboxylato}manganese(II) |
| Authors of publication | Ding, De-Gang; Tong, Yan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 5 |
| Pages of publication | m517 |
| a | 7.73 ± 0.002 Å |
| b | 14.498 ± 0.003 Å |
| c | 11.588 ± 0.004 Å |
| α | 90° |
| β | 125.7 ± 0.02° |
| γ | 90° |
| Cell volume | 1054.6 ± 0.6 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 | 0.0408 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0752 |
| Weighted residual factors for all reflections included in the refinement | 0.0766 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| 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. |
2225817.cif 2225817.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. |
2225817.cif 2225817.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225817.cif 2225817.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. | 2225817.cif 2225817.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225817.cif 2225817.hkl |
| 1208 | 2010-06-08 | hkl/2/ Adding Fobs data for the most recent Acta Cryst. deposition. |
2225817.cif 2225817.hkl |
| 1197 | 2010-06-06 | cif/2/ Adding data from the Acta-Cryst-E-2010_05 processing directory. |
2225817.cif |
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Users of the data should acknowledge the original authors of the
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