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Information card for entry 2230301
Preview
| Coordinates | 2230301.cif |
|---|---|
| Structure factors | 2230301.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aqua(2,2'-diamino-4,4'-bi-1,3-thiazole-κ^2^<i>N</i>^3^,<i>N</i>^3'^)(pyridine- 2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)zinc tetrahydrate |
|---|---|
| Formula | C13 H19 N5 O9 S2 Zn |
| Calculated formula | C13 H19 N5 O9 S2 Zn |
| SMILES | [Zn]123([OH2])(OC(=O)c4[n]3c(ccc4)C(=O)O1)[n]1c(csc1N)c1[n]2c(N)sc1.O.O.O.O |
| Title of publication | Aqua(2,2'-diamino-4,4'-bi-1,3-thiazole-κ^2^<i>N</i>^3^,<i>N</i>^3'^)(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)zinc tetrahydrate |
| Authors of publication | Wang, Yan-Li; Chang, Guang-Jun; Liu, Bing-Xin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | m683 - m684 |
| a | 10.0529 ± 0.0019 Å |
| b | 7.0833 ± 0.0013 Å |
| c | 27.72 ± 0.006 Å |
| α | 90° |
| β | 93.96 ± 0.003° |
| γ | 90° |
| Cell volume | 1969.2 ± 0.7 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0905 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1011 |
| Weighted residual factors for all reflections included in the refinement | 0.1193 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181225 (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 2/23/03. |
2230301.cif 2230301.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. |
2230301.cif 2230301.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230301.cif 2230301.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. | 2230301.cif 2230301.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230301.cif 2230301.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230301.cif 2230301.hkl |
| 22275 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230301 via cif-deposit CGI script. |
2230301.cif |
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Users of the data should acknowledge the original authors of the
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