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Information card for entry 2237068
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| Coordinates | 2237068.cif |
|---|---|
| Structure factors | 2237068.hkl |
| Original IUCr paper | HTML |
| Chemical name | (3-Acetyl-5-carboxylato-4-methyl-1<i>H</i>-pyrazol-1-ido- κ^2^<i>N</i>^1^,<i>O</i>^5^)aqua[(pyridin-2-yl)methanamine- κ^2^<i>N</i>,<i>N</i>']copper(II) |
|---|---|
| Formula | C13 H16 Cu N4 O4 |
| Calculated formula | C13 H16 Cu N4 O4 |
| SMILES | [Cu]12(OC(=O)c3n1nc(c3C)C(=O)C)([OH2])[n]1ccccc1C[NH2]2 |
| Title of publication | (3-Acetyl-5-carboxylato-4-methyl-1<i>H</i>-pyrazol-1-ido-κ^2^<i>N</i>^1^,<i>O</i>^5^)aqua[(pyridin-2-yl)methanamine-κ^2^<i>N</i>,<i>N</i>']copper(II) |
| Authors of publication | Malinkin, Sergey; Pavlenko, Vadim A.; Gumienna-Kontecka, Elzbieta; Prisyazhnaya, Elena V.; Iskenderov, Turganbay S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | m1455 - m1456 |
| a | 7.3063 ± 0.0002 Å |
| b | 8.3258 ± 0.0005 Å |
| c | 13.126 ± 0.0007 Å |
| α | 90.695 ± 0.006° |
| β | 105.935 ± 0.004° |
| γ | 110.232 ± 0.004° |
| Cell volume | 715.32 ± 0.07 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0344 |
| Residual factor for significantly intense reflections | 0.0274 |
| Weighted residual factors for significantly intense reflections | 0.0723 |
| Weighted residual factors for all reflections included in the refinement | 0.074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| 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. |
2237068.cif 2237068.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. |
2237068.cif 2237068.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237068.cif 2237068.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. | 2237068.cif 2237068.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. |
2237068.cif 2237068.hkl |
| 71347 | 2013-01-18 | cif/ Adding structures of 2237068 via cif-deposit CGI script. |
2237068.cif |
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Users of the data should acknowledge the original authors of the
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