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Information card for entry 2231388
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| Coordinates | 2231388.cif |
|---|---|
| Structure factors | 2231388.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(1<i>H</i>-imidazole-κ<i>N</i>^3^)bis(2-methylbenzoato-κ<i>O</i>)bis(2- methylbenzoic acid-κ<i>O</i>)copper(II) |
|---|---|
| Formula | C38 H38 Cu N4 O8 |
| Calculated formula | C38 H38 Cu N4 O8 |
| SMILES | c1(ccccc1C)C(=O)O[Cu]([n]1c[nH]cc1)([n]1c[nH]cc1)OC(=O)c1ccccc1C.C(=O)(O)c1ccccc1C.C(=O)(O)c1ccccc1C |
| Title of publication | Bis(1<i>H</i>-imidazole-κ<i>N</i>^3^)bis(2-methylbenzoato-κ<i>O</i>)bis(2-methylbenzoic acid-κ<i>O</i>)copper(II) |
| Authors of publication | Ni, Sheng-Liang; Zhao, Ming-Xing; Ge, Hai-Xia |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | m1123 - m1124 |
| a | 8.0866 ± 0.0016 Å |
| b | 12.193 ± 0.002 Å |
| c | 18.887 ± 0.004 Å |
| α | 90° |
| β | 101.9 ± 0.03° |
| γ | 90° |
| Cell volume | 1822.2 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0872 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1093 |
| Weighted residual factors for all reflections included in the refinement | 0.1636 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.141 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181235 (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 2/23/13. |
2231388.cif 2231388.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. |
2231388.cif 2231388.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231388.cif 2231388.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. | 2231388.cif 2231388.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231388.cif 2231388.hkl |
| 27306 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231388 via cif-deposit CGI script. |
2231388.cif |
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Users of the data should acknowledge the original authors of the
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