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Information card for entry 2231234
Preview
| Coordinates | 2231234.cif |
|---|---|
| Structure factors | 2231234.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[tetraaquamanganese(II)]-μ-5-carboxylato- 1-carboxylatomethyl-2-oxidopyridinium-κ^2^<i>O</i>^5^:<i>O</i>^1^] |
|---|---|
| Formula | C8 H13 Mn N O9 |
| Calculated formula | C8 H13 Mn N O9 |
| SMILES | [Mn]([OH2])([OH2])([OH2])([OH2])(OC(=O)c1ccc(=O)n(CC(=O)[O-])c1)OC(=O)Cn1c(=O)ccc(c1)C(=O)O[Mn]([OH2])([OH2])([OH2])[OH2] |
| Title of publication | <i>catena</i>-Poly[[tetraaquamanganese(II)]-μ-5-carboxylato-1-carboxylatomethyl-2-oxidopyridinium-κ^2^<i>O</i>^5^:<i>O</i>^1^] |
| Authors of publication | Yuan, Hong-Yan; Jiang, Mei-Xiang; Feng, Yun-Long |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | m1036 |
| a | 5.1537 ± 0.0002 Å |
| b | 21.2008 ± 0.0009 Å |
| c | 10.9727 ± 0.0004 Å |
| α | 90° |
| β | 99.182 ± 0.002° |
| γ | 90° |
| Cell volume | 1183.54 ± 0.08 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.0719 |
| Weighted residual factors for all reflections included in the refinement | 0.0754 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181234 (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 2/23/12. |
2231234.cif 2231234.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. |
2231234.cif 2231234.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231234.cif 2231234.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. | 2231234.cif 2231234.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231234.cif 2231234.hkl |
| 27148 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231234 via cif-deposit CGI script. |
2231234.cif |
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Users of the data should acknowledge the original authors of the
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