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Information card for entry 2230529
Preview
| Coordinates | 2230529.cif |
|---|---|
| Structure factors | 2230529.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aquabis(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)(oxydiacetato- κ^3^<i>O</i>,<i>O</i>',<i>O</i>'')copper(II) dihydrate |
|---|---|
| Formula | C14 H26 Cu N4 O8 |
| Calculated formula | C14 H26 Cu N4 O8 |
| SMILES | [Cu]1([OH2])(OC(=O)COCC(=O)O1)([n]1[nH]c(cc1C)C)[n]1[nH]c(cc1C)C.O.O |
| Title of publication | Aquabis(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)(oxydiacetato-κ^3^<i>O</i>,<i>O</i>',<i>O</i>'')copper(II) dihydrate |
| 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 | m682 |
| a | 7.5502 ± 0.0012 Å |
| b | 10.6264 ± 0.0017 Å |
| c | 12.687 ± 0.002 Å |
| α | 92.219 ± 0.002° |
| β | 104.88 ± 0.002° |
| γ | 93.769 ± 0.002° |
| Cell volume | 980 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0684 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1227 |
| Weighted residual factors for all reflections included in the refinement | 0.1334 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181227 (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 2/23/05. |
2230529.cif 2230529.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. |
2230529.cif 2230529.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230529.cif 2230529.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. | 2230529.cif 2230529.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230529.cif 2230529.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230529.cif 2230529.hkl |
| 22523 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230529 via cif-deposit CGI script. |
2230529.cif |
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Users of the data should acknowledge the original authors of the
structural data.