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Information card for entry 2230213
Preview
| Coordinates | 2230213.cif |
|---|---|
| Structure factors | 2230213.hkl |
| Original IUCr paper | HTML |
| Chemical name | (5,5'-Dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(1-naphthylacetato- κ<i>O</i>)(1-naphthylacetato-κ^2^<i>O</i>,<i>O</i>')zinc hemihydrate |
|---|---|
| Formula | C36 H31 N2 O4.5 Zn |
| Calculated formula | C36 H31 N2 O4.5 Zn |
| SMILES | [Zn]12(OC(=O)Cc3cccc4ccccc34)(OC(=[O]1)Cc1cccc3ccccc13)[n]1cc(ccc1c1[n]2cc(cc1)C)C.O |
| Title of publication | (5,5'-Dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(1-naphthylacetato-κ<i>O</i>)(1-naphthylacetato-κ^2^<i>O</i>,<i>O</i>')zinc hemihydrate |
| Authors of publication | Ji, Li-Li; Liu, Jian-She; Song, Wen-Dong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | m606 |
| a | 32.212 ± 0.007 Å |
| b | 8.2668 ± 0.0017 Å |
| c | 25.314 ± 0.005 Å |
| α | 90° |
| β | 117.865 ± 0.004° |
| γ | 90° |
| Cell volume | 5959 ± 2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.079 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.0893 |
| Weighted residual factors for all reflections included in the refinement | 0.1063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.988 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181224 (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 2/23/02. |
2230213.cif 2230213.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. |
2230213.cif 2230213.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230213.cif 2230213.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. | 2230213.cif 2230213.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230213.cif 2230213.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230213.cif 2230213.hkl |
| 20294 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230213 via cif-deposit CGI script. |
2230213.cif |
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Users of the data should acknowledge the original authors of the
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