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Information card for entry 2227179
Preview
| Coordinates | 2227179.cif |
|---|---|
| Structure factors | 2227179.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(4-Pyridyl)pyridinium pentaaqua(pyridazine-4,5-dicarboxylato)praseodymate(III) |
|---|---|
| Formula | C22 H23 N6 O13 Pr |
| Calculated formula | C22 H23 N6 O13 Pr |
| SMILES | c1(c(cnnc1)C(=O)[O-])C1=[O][Pr]2(O1)([OH2])([OH2])([O]=C(c1c(cnnc1)C(=O)[O-])O2)([OH2])([OH2])[OH2].c1(c2ccncc2)cc[nH+]cc1 |
| Title of publication | 4-(4-Pyridyl)pyridinium pentaaqua(pyridazine-4,5-dicarboxylato)praseodymate(III) |
| Authors of publication | Zhang, Zhen-Qin; Xue, Xiao-Dong; Yao, Bi-Xia; Ji, Xing; Jiang, Hui-Jun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | m1288 |
| a | 11.2726 ± 0.0017 Å |
| b | 12.0023 ± 0.0018 Å |
| c | 9.5266 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1288.9 ± 0.3 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0241 |
| Residual factor for significantly intense reflections | 0.0225 |
| Weighted residual factors for significantly intense reflections | 0.0513 |
| Weighted residual factors for all reflections included in the refinement | 0.0521 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181192 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/71. |
2227179.cif 2227179.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227179.cif 2227179.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227179.cif 2227179.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. | 2227179.cif 2227179.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227179.cif 2227179.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227179.cif 2227179.hkl |
| 4216 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227179 via cif-deposit CGI script. |
2227179.cif |
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Users of the data should acknowledge the original authors of the
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