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Information card for entry 2237063
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| Coordinates | 2237063.cif |
|---|---|
| Structure factors | 2237063.hkl |
| Original IUCr paper | HTML |
| Chemical name | Dipyridinium diaquabis(pyrazole-3,5-dicarboxylato-κ^2^<i>N</i>,<i>O</i>)cuprate(II) dihydrate |
|---|---|
| Formula | C20 H24 Cu N6 O12 |
| Calculated formula | C20 H24 Cu N6 O12 |
| SMILES | C(=O)(c1cc2C(=O)O[Cu]3([n]2[nH]1)([OH2])([n]1c(cc(C(=O)[O-])[nH]1)C(=O)O3)[OH2])[O-].c1[nH+]cccc1.O.c1cccc[nH+]1.O |
| Title of publication | Dipyridinium diaquabis(pyrazole-3,5-dicarboxylato-κ^2^<i>N</i>,<i>O</i>)cuprate(II) dihydrate |
| Authors of publication | Si, Youtao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | m1497 - m1498 |
| a | 9.3531 ± 0.0004 Å |
| b | 7.3521 ± 0.0001 Å |
| c | 17.9903 ± 0.0007 Å |
| α | 90° |
| β | 95.6 ± 0.002° |
| γ | 90° |
| Cell volume | 1231.2 ± 0.07 Å3 |
| Cell temperature | 273 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.091 |
| Residual factor for significantly intense reflections | 0.0754 |
| Weighted residual factors for significantly intense reflections | 0.1464 |
| Weighted residual factors for all reflections included in the refinement | 0.1543 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.264 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181292 (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 2/23/70. |
2237063.cif 2237063.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. |
2237063.cif 2237063.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237063.cif 2237063.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. | 2237063.cif 2237063.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2237063.cif 2237063.hkl |
| 71342 | 2013-01-18 | cif/ Adding structures of 2237063 via cif-deposit CGI script. |
2237063.cif |
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Users of the data should acknowledge the original authors of the
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