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Information card for entry 2232335
Preview
| Coordinates | 2232335.cif |
|---|---|
| Structure factors | 2232335.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[(acetato-κ<i>O</i>)[4-(1<i>H</i>-pyrazol-3- yl)pyridine-κ<i>N</i>^1^]zinc]-μ-acetato-κ^2^<i>O</i>:<i>O</i>'] |
|---|---|
| Formula | C12 H13 N3 O4 Zn |
| Calculated formula | C12 H7 N3 O4 Zn |
| SMILES | [Zn]([n]1ccc(cc1)c1n[nH]cc1)(OC(=O)C)(OC(=O)C)[O]=C(O[Zn]([n]1ccc(cc1)c1n[nH]cc1)OC(=O)C)C |
| Title of publication | <i>catena</i>-Poly[[(acetato-κ<i>O</i>)[4-(1<i>H</i>-pyrazol-3-yl)pyridine-κ<i>N</i>^1^]zinc]-μ-acetato-κ^2^<i>O</i>:<i>O</i>'] |
| Authors of publication | Tan, Zheng-De; Tan, Feng-Jiao; Tan, Bo; Yi, Zhi-Wen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | m1512 |
| a | 16.371 ± 0.003 Å |
| b | 8.8526 ± 0.0018 Å |
| c | 9.5041 ± 0.0019 Å |
| α | 90° |
| β | 94.18 ± 0.03° |
| γ | 90° |
| Cell volume | 1373.7 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0784 |
| Residual factor for significantly intense reflections | 0.0557 |
| Weighted residual factors for significantly intense reflections | 0.1219 |
| Weighted residual factors for all reflections included in the refinement | 0.1314 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 249787 (current) | 2020-03-27 | cif/2 Fixing some Z values and formulae |
2232335.cif 2232335.hkl |
| 181245 | 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 2/23/23. |
2232335.cif 2232335.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. |
2232335.cif 2232335.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232335.cif 2232335.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. | 2232335.cif 2232335.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232335.cif 2232335.hkl |
| 30990 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232335 via cif-deposit CGI script. |
2232335.cif |
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Users of the data should acknowledge the original authors of the
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