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Information card for entry 7203231
Preview
| Coordinates | 7203231.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H28 Mn Na2 O26 |
|---|---|
| Calculated formula | C20 H28 Mn Na2 O26 |
| SMILES | [Na]123OC(=O)c4c(C(=O)O)cc(C(=O)O)c(c4)C(=O)O[Na]([OH2]2)([OH2]3)OC(=O)c2c(C(=O)O)cc(C(=O)O)c(c2)C(=O)O1.[OH2][Mn]([OH2])([OH2])([OH2])([OH2])[OH2].O.O |
| Title of publication | Influence of the presence of divalent first-row transition metal ions on the structure of sodium(<small>I</small>) salts of 1,2,3,4-benzenetetracarboxylic acid (H<small><sub>4</sub></small>bta) |
| Authors of publication | Oscar Fabelo; Laura Cañadillas-Delgado; Jorge Pasán; Catalina Ruiz-Pérez; Miguel Julve |
| Journal of publication | CrystEngComm |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 4 |
| Pages of publication | 338 |
| a | 7.3778 ± 0.0004 Å |
| b | 20.1493 ± 0.0006 Å |
| c | 10.4963 ± 0.0004 Å |
| α | 90° |
| β | 103.466 ± 0.008° |
| γ | 90° |
| Cell volume | 1517.46 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0253 |
| Residual factor for significantly intense reflections | 0.023 |
| Weighted residual factors for significantly intense reflections | 0.0629 |
| Weighted residual factors for all reflections included in the refinement | 0.0642 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180363 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/32. |
7203231.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203231.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203231.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203231.cif |
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Users of the data should acknowledge the original authors of the
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