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Information card for entry 2239031
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| Coordinates | 2239031.cif |
|---|---|
| Structure factors | 2239031.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | <i>cis</i>-Triaqua[1,1'-(propane-1,3-diyl)bis(pyridin-1-ium-4-carboxylato)-κ<i>O</i>]bis(thiocyanato-κ<i>N</i>)manganese(II) dihydrate |
|---|---|
| Formula | C17 H24 Mn N4 O9 S2 |
| Calculated formula | C17 H24 Mn N4 O9 S2 |
| SMILES | c1(cc[n+](cc1)CCC[n+]1ccc(cc1)C(=O)O[Mn](N=C=S)(N=C=S)([OH2])([OH2])[OH2])C(=O)[O-].O.O |
| Title of publication | <i>cis</i>-Triaqua[1,1'-(propane-1,3-diyl)bis(pyridin-1-ium-4-carboxylato)-κ<i>O</i>]bis(thiocyanato-κ<i>N</i>)manganese(II) dihydrate |
| Authors of publication | Tan, Qing-Hua; Wang, Yan-Qin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | m42 |
| a | 17.056 ± 0.002 Å |
| b | 11.7514 ± 0.0016 Å |
| c | 11.8962 ± 0.0016 Å |
| α | 90° |
| β | 92.984 ± 0.002° |
| γ | 90° |
| Cell volume | 2381.1 ± 0.5 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0845 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.0875 |
| Weighted residual factors for all reflections included in the refinement | 0.1041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181890 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239031.cif 2239031.hkl |
| 181309 | 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 2/23/90. |
2239031.cif 2239031.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. |
2239031.cif 2239031.hkl |
| 104866 | 2014-03-11 | cif/ hkl/ Adding structures of 2239031 via cif-deposit CGI script. |
2239031.cif 2239031.hkl |
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Users of the data should acknowledge the original authors of the
structural data.