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Information card for entry 2235403
Preview
| Coordinates | 2235403.cif |
|---|---|
| Structure factors | 2235403.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[[hexa-μ-aqua-diaquabis(μ~4~-dihydrogen benzene-1,2,4,5-tetracarboxylato)magnesium(II)disodium] dihydrate] |
|---|---|
| Formula | C20 H28 Mg Na2 O26 |
| Calculated formula | C20 H28 Mg Na2 O26 |
| SMILES | c1c(c(cc(c1C(=O)O)C(=O)[O-])C(=O)[O-])C(=O)O.[Na+].[Na+].[OH2][Mg]([OH2])([OH2])([OH2])([OH2])[OH2].O.O.c1c(c(cc(c1C(=O)O)C(=O)[O-])C(=O)[O-])C(=O)O.O.O |
| Title of publication | Poly[[hexa-μ-aqua-diaquabis(μ~4~-dihydrogen benzene-1,2,4,5-tetracarboxylato)magnesiumdisodium] dihydrate] |
| Authors of publication | Zhao, Dan; Liang, Peng; Li, Yan-Feng; Qiu, Sen; Ren, Jun-Ran |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | m902 |
| a | 7.3335 ± 0.0013 Å |
| b | 20.155 ± 0.004 Å |
| c | 10.445 ± 0.0018 Å |
| α | 90° |
| β | 103.325 ± 0.003° |
| γ | 90° |
| Cell volume | 1502.3 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.0342 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0867 |
| Weighted residual factors for all reflections included in the refinement | 0.0893 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181276 (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 2/23/54. |
2235403.cif 2235403.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. |
2235403.cif 2235403.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235403.cif 2235403.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. | 2235403.cif 2235403.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235403.cif 2235403.hkl |
| 63863 | 2012-08-10 | cif/ Adding structures of 2235403 via cif-deposit CGI script. |
2235403.cif |
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