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Information card for entry 2230098
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| Coordinates | 2230098.cif |
|---|---|
| Structure factors | 2230098.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis(4-carboxy-2-ethyl-1<i>H</i>-imidazole-5-carboxylato- κ^2^<i>N</i>^3^,<i>O</i>^4^)zinc <i>N</i>,<i>N</i>-dimethylformamide disolvate |
|---|---|
| Formula | C20 H32 N6 O12 Zn |
| Calculated formula | C20 H32 N6 O12 Zn |
| SMILES | C(=O)N(C)C.[OH2][Zn]12([n]3c(CC)[nH]c(c3C(O)=[O]1)C(=O)[O-])([n]1c(CC)[nH]c(c1C(O)=[O]2)C(=O)[O-])[OH2].C(=O)N(C)C |
| Title of publication | Diaquabis(4-carboxy-2-ethyl-1<i>H</i>-imidazole-5-carboxylato-κ^2^<i>N</i>^3^,<i>O</i>^4^)zinc <i>N</i>,<i>N</i>-dimethylformamide disolvate |
| Authors of publication | Hao, Cheng-Jun; Xie, Hui |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | m583 |
| a | 7.2817 ± 0.0008 Å |
| b | 20.66 ± 0.002 Å |
| c | 9.3623 ± 0.0009 Å |
| α | 90° |
| β | 111.846 ± 0.007° |
| γ | 90° |
| Cell volume | 1307.3 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0471 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.0791 |
| Weighted residual factors for all reflections included in the refinement | 0.0857 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181222 (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 2/23/00. |
2230098.cif 2230098.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. |
2230098.cif 2230098.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230098.cif 2230098.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. | 2230098.cif 2230098.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230098.cif 2230098.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230098.cif 2230098.hkl |
| 20168 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230098 via cif-deposit CGI script. |
2230098.cif |
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Users of the data should acknowledge the original authors of the
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