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Information card for entry 2019806
Preview
| Coordinates | 2019806.cif |
|---|---|
| Structure factors | 2019806.hkl |
| Original IUCr paper | HTML |
| Common name | caesium (2,4-dichlorophenoxy)acetate hemihydrate |
|---|---|
| Chemical name | Poly[μ-aqua-bis[μ~3~-2-(2,4-dichlorophenoxy)acetato-κ^5^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^1'^,<i>O</i>^2^:<i>Cl</i>]-dicaesium(I)] |
| Formula | C8 H6 Cl2 Cs O3.5 |
| Calculated formula | C8 H6 Cl2 Cs O3.5 |
| SMILES | [Cs+].Clc1c(OCC(=O)[O-])ccc(Cl)c1.O |
| Title of publication | Low-dimensional coordination polymeric structures in alkali metal complex salts of the herbicide (2,4-dichlorophenoxy)acetic acid (2,4-D) |
| Authors of publication | Smith, Graham |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| a | 8.9877 ± 0.0004 Å |
| b | 7.3441 ± 0.0002 Å |
| c | 32.825 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2166.67 ± 0.14 Å3 |
| Cell temperature | 200 ± 1 K |
| Ambient diffraction temperature | 200 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0326 |
| Residual factor for significantly intense reflections | 0.0293 |
| Weighted residual factors for significantly intense reflections | 0.0571 |
| Weighted residual factors for all reflections included in the refinement | 0.0586 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.14 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 223448 (current) | 2019-11-07 | cif/2 Fixing Z values and formulae |
2019806.cif 2019806.hkl |
| 181868 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019806.cif 2019806.hkl |
| 180866 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/98. |
2019806.cif 2019806.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019806.cif 2019806.hkl |
| 130098 | 2015-01-25 | cif/ hkl/ Adding structures of 2019804, 2019805, 2019806 via cif-deposit CGI script. |
2019806.cif 2019806.hkl |
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Users of the data should acknowledge the original authors of the
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