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Information card for entry 2233130
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| Coordinates | 2233130.cif |
|---|---|
| Structure factors | 2233130.hkl |
| Original IUCr paper | HTML |
| Chemical name | Pentaaqua(5-carboxypyridine-2-carboxylato-κ^2^<i>N</i>,<i>O</i>^2^)(pyridine- 2,5-dicarboxylato-κ^2^<i>N</i>,<i>O</i>^2^)cerium(III) tetrahydrate |
|---|---|
| Formula | C14 H25 Ce N2 O17 |
| Calculated formula | C14 H25 Ce N2 O17 |
| SMILES | [Ce]12(OC(=O)c3[n]1cc(cc3)C(=O)[O-])(OC(=O)c1[n]2cc(cc1)C(=O)O)([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O |
| Title of publication | Pentaaqua(5-carboxypyridine-2-carboxylato-κ^2^<i>N</i>,<i>O</i>^2^)(pyridine-2,5-dicarboxylato-κ^2^<i>N</i>,<i>O</i>^2^)cerium(III) tetrahydrate |
| Authors of publication | Ma, Ning; Zhang, Tong; Yang, Guang-Rui |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | m41 - m42 |
| a | 14.0652 ± 0.001 Å |
| b | 9.6485 ± 0.0007 Å |
| c | 33.345 ± 0.002 Å |
| α | 90° |
| β | 93.65 ± 0.001° |
| γ | 90° |
| Cell volume | 4516 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0235 |
| Residual factor for significantly intense reflections | 0.021 |
| Weighted residual factors for significantly intense reflections | 0.0484 |
| Weighted residual factors for all reflections included in the refinement | 0.0495 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181253 (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 2/23/31. |
2233130.cif 2233130.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. |
2233130.cif 2233130.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233130.cif 2233130.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. | 2233130.cif 2233130.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233130.cif 2233130.hkl |
| 32186 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233130 via cif-deposit CGI script. |
2233130.cif |
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Users of the data should acknowledge the original authors of the
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