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Information card for entry 2230905
Preview
| Coordinates | 2230905.cif |
|---|---|
| Structure factors | 2230905.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetraaqua{1-[(1<i>H</i>-1,2,3-benzotriazol-1-yl)methyl]-1<i>H</i>- imidazole}sulfatomanganese(II) dihydrate |
|---|---|
| Formula | C10 H21 Mn N5 O10 S |
| Calculated formula | C10 H21 Mn N5 O10 S |
| SMILES | [Mn]([n]1cn(cc1)Cn1nnc2c1cccc2)(OS(=O)(=O)[O-])([OH2])([OH2])([OH2])[OH2].O.O |
| Title of publication | Tetraaqua{1-[(1<i>H</i>-1,2,3-benzotriazol-1-yl)methyl]-1<i>H</i>-imidazole}sulfatomanganese(II) dihydrate |
| Authors of publication | Wang, Ying; Sun, Ying-Ying |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | m920 |
| a | 7.5824 ± 0.0015 Å |
| b | 8.5237 ± 0.0017 Å |
| c | 15.972 ± 0.003 Å |
| α | 98.33 ± 0.03° |
| β | 91.11 ± 0.03° |
| γ | 115.21 ± 0.03° |
| Cell volume | 920.3 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0421 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0837 |
| Weighted residual factors for all reflections included in the refinement | 0.0868 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181231 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/09. |
2230905.cif 2230905.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2230905.cif 2230905.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230905.cif 2230905.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. | 2230905.cif 2230905.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230905.cif 2230905.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230905.cif 2230905.hkl |
| 23230 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230905 via cif-deposit CGI script. |
2230905.cif |
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Users of the data should acknowledge the original authors of the
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