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Information card for entry 2234524
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| Coordinates | 2234524.cif |
|---|---|
| Structure factors | 2234524.hkl |
| Original IUCr paper | HTML |
| Chemical name | Heptaaqua(3,4,5,6-tetrachlorophthalato-κ<i>O</i>^1^)erbium(III) 2-carboxy-3,4,5,6-tetrachlorobenzoate‒3,4,5,6-tetrachlorophthalic acid‒water (1/1/1) |
|---|---|
| Formula | C24 H19 Cl12 Er O20 |
| Calculated formula | C24 H19 Cl12 Er O20 |
| SMILES | [Er](OC(=O)c1c(c(Cl)c(Cl)c(Cl)c1Cl)C(=O)[O-])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].Clc1c(c(c(Cl)c(Cl)c1Cl)C(=O)[O-])C(=O)O.Clc1c(c(c(Cl)c(Cl)c1Cl)C(=O)O)C(=O)O.O |
| Title of publication | Heptaaqua(3,4,5,6-tetrachlorophthalato-κ<i>O</i>^1^)erbium(III) 2-carboxy-3,4,5,6-tetrachlorobenzoate‒3,4,5,6-tetrachlorophthalic acid‒water (1/1/1) |
| Authors of publication | Ouyang, Yan; Shao, Jia; Hao, Lanfang; Lu, Jixin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | m662 - m663 |
| a | 6.865 ± 0.002 Å |
| b | 16.229 ± 0.005 Å |
| c | 19.019 ± 0.007 Å |
| α | 67.43 ± 0.008° |
| β | 86.597 ± 0.013° |
| γ | 81.626 ± 0.014° |
| Cell volume | 1935.8 ± 1.1 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0281 |
| Residual factor for significantly intense reflections | 0.0238 |
| Weighted residual factors for significantly intense reflections | 0.0616 |
| Weighted residual factors for all reflections included in the refinement | 0.0628 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181267 (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 2/23/45. |
2234524.cif 2234524.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. |
2234524.cif 2234524.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234524.cif 2234524.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. | 2234524.cif 2234524.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234524.cif 2234524.hkl |
| 59970 | 2012-06-14 | cif/ Adding structures of 2234524 via cif-deposit CGI script. |
2234524.cif |
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Users of the data should acknowledge the original authors of the
structural data.