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Information card for entry 2237710
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| Coordinates | 2237710.cif |
|---|---|
| Structure factors | 2237710.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetraaqua(pyrimidine-4,6-dicarboxylato-κ^2^<i>N</i>^1^,<i>O</i>^6^)magnesium monohydrate |
|---|---|
| Formula | C6 H12 Mg N2 O9 |
| Calculated formula | C6 H12 Mg N2 O9 |
| SMILES | [Mg]1(OC(=O)c2[n]1cnc(c2)C(=O)[O-])([OH2])([OH2])([OH2])[OH2].O |
| Title of publication | Tetraaqua(pyrimidine-4,6-dicarboxylato-κ^2^<i>N</i>^1^,<i>O</i>^6^)magnesium monohydrate |
| Authors of publication | Starosta, Wojciech; Leciejewicz, Janusz; Kiegiel, Katarzyna |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | m189 |
| a | 7.5633 ± 0.0015 Å |
| b | 6.7977 ± 0.0014 Å |
| c | 21.605 ± 0.004 Å |
| α | 90° |
| β | 90.97 ± 0.03° |
| γ | 90° |
| Cell volume | 1110.6 ± 0.4 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 | 0.0743 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.1044 |
| Weighted residual factors for all reflections included in the refinement | 0.1249 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181299 (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 2/23/77. |
2237710.cif 2237710.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. |
2237710.cif 2237710.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237710.cif 2237710.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237710.cif 2237710.hkl |
| 85468 | 2013-05-07 | cif/ Adding structures of 2237710 via cif-deposit CGI script. |
2237710.cif |
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Users of the data should acknowledge the original authors of the
structural data.