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Information card for entry 2234316
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| Coordinates | 2234316.cif |
|---|---|
| Structure factors | 2234316.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[μ~2~-aqua-bis[μ~4~-2-(1<i>H</i>-1,2,3-benzotriazol-1- yl)acetato]dipotassium] |
|---|---|
| Formula | C8 H7 K N3 O2.5 |
| Calculated formula | C8 H7 K N3 O2.5 |
| SMILES | O.C(=O)(Cn1c2c(cccc2)nn1)[O-].[K+] |
| Title of publication | Poly[μ~2~-aqua-bis[μ~4~-2-(1<i>H</i>-1,2,3-benzotriazol-1-yl)acetato]dipotassium] |
| Authors of publication | Liu, Qiong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | m379 |
| a | 12.159 ± 0.002 Å |
| b | 4.5893 ± 0.0009 Å |
| c | 17.666 ± 0.004 Å |
| α | 90° |
| β | 104.98 ± 0.03° |
| γ | 90° |
| Cell volume | 952.3 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.1053 |
| Residual factor for significantly intense reflections | 0.0693 |
| Weighted residual factors for significantly intense reflections | 0.1231 |
| Weighted residual factors for all reflections included in the refinement | 0.1354 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196234 (current) | 2017-05-05 | cif/2 Fixing Z values and formulae |
2234316.cif 2234316.hkl |
| 181265 | 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 2/23/43. |
2234316.cif 2234316.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. |
2234316.cif 2234316.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234316.cif 2234316.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. | 2234316.cif 2234316.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234316.cif 2234316.hkl |
| 55587 | 2012-05-05 | cif/ Adding structures of 2234316 via cif-deposit CGI script. |
2234316.cif |
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Users of the data should acknowledge the original authors of the
structural data.