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Information card for entry 2227797
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| Coordinates | 2227797.cif |
|---|---|
| Structure factors | 2227797.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[diaquamagnesium(II)]-bis(μ-5-ammonioisophthalato- κ^2^<i>O</i>^1^:<i>O</i>^3^)] |
|---|---|
| Formula | C16 H16 Mg N2 O10 |
| Calculated formula | C16 H16 Mg N2 O10 |
| SMILES | [Mg]1([OH2])([OH2])(OC(=O)c2cc([NH3+])cc(c2)C(=O)O[Mg]([OH2])([OH2])OC(=O)c2cc([NH3+])cc(C(O1)=O)c2)(OC(=O)c1cc([NH3+])cc(c1)C(=O)[O-])OC(=O)c1cc([NH3+])cc(c1)C(=O)[O-] |
| Title of publication | <i>catena</i>-Poly[[diaquamagnesium(II)]-bis(μ-5-ammonioisophthalato-κ^2^<i>O</i>^1^:<i>O</i>^3^)] |
| Authors of publication | Wu, Cheng-You; Lin, Chia-Her |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | m1437 |
| a | 6.9987 ± 0.0002 Å |
| b | 9.9434 ± 0.0003 Å |
| c | 11.3809 ± 0.0003 Å |
| α | 90° |
| β | 94.73 ± 0.002° |
| γ | 90° |
| Cell volume | 789.31 ± 0.04 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/n 1 |
| Hall space group symbol | -P 2yac |
| Residual factor for all reflections | 0.0938 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1149 |
| Weighted residual factors for all reflections included in the refinement | 0.1357 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181198 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/77. |
2227797.cif 2227797.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227797.cif 2227797.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227797.cif 2227797.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. | 2227797.cif 2227797.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227797.cif 2227797.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227797.cif 2227797.hkl |
| 4834 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227797 via cif-deposit CGI script. |
2227797.cif |
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Users of the data should acknowledge the original authors of the
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