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Information card for entry 2232534
Preview
| Coordinates | 2232534.cif |
|---|---|
| Structure factors | 2232534.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis(pyridine-2-carboxylato-κ^2^<i>N</i>,<i>O</i>)manganese(II) dimethylformamide hemisolvate |
|---|---|
| Formula | C13.5 H15.5 Mn N2.5 O6.5 |
| Calculated formula | C13.5 H15.5 Mn N2.5 O6.5 |
| SMILES | [Mn]12(OC(=O)c3[n]1cccc3)(OC(=O)c1[n]2cccc1)([OH2])[OH2].O=CN(C)C |
| Title of publication | Diaquabis(pyridine-2-carboxylato-κ^2^<i>N</i>,<i>O</i>)manganese(II) dimethylformamide hemisolvate |
| Authors of publication | Golenya, Irina A.; Boyko, Alexander N.; Kalibabchuk, Valentina A.; Haukka, Matti; Tomyn, Stefania V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | m1558 - m1559 |
| a | 8.686 ± 0.0017 Å |
| b | 13.532 ± 0.003 Å |
| c | 14.871 ± 0.003 Å |
| α | 73.18 ± 0.03° |
| β | 73.53 ± 0.03° |
| γ | 72.37 ± 0.03° |
| Cell volume | 1557.4 ± 0.7 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0745 |
| Residual factor for significantly intense reflections | 0.0557 |
| Weighted residual factors for significantly intense reflections | 0.1495 |
| Weighted residual factors for all reflections included in the refinement | 0.1569 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181247 (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 2/23/25. |
2232534.cif 2232534.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2232534.cif 2232534.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232534.cif 2232534.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. | 2232534.cif 2232534.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232534.cif 2232534.hkl |
| 31208 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232534 via cif-deposit CGI script. |
2232534.cif |
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Users of the data should acknowledge the original authors of the
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