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Information card for entry 2235113
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| Coordinates | 2235113.cif |
|---|---|
| Structure factors | 2235113.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(acetato-κ^2^<i>O</i>,<i>O</i>')(4,4'-dimethyl-2,2'-bipyridine- κ^2^<i>N</i>,<i>N</i>')copper(II) monohydrate |
|---|---|
| Formula | C16 H20 Cu N2 O5 |
| Calculated formula | C16 H20 Cu N2 O5 |
| SMILES | c12c3cc(cc[n]3[Cu]([n]2ccc(c1)C)(OC(=O)C)OC(=O)C)C.O |
| Title of publication | Bis(acetato-κ^2^<i>O</i>,<i>O</i>')(4,4'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')copper(II) monohydrate |
| Authors of publication | Kaewthong, Aphiwat; Sukwattanasinitt, Mongkol; Muangsin, Nongnuj |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | m775 |
| a | 22.0667 ± 0.0008 Å |
| b | 9.0192 ± 0.0003 Å |
| c | 17.4088 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3464.8 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0931 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for all reflections included in the refinement | 0.1719 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181273 (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 2/23/51. |
2235113.cif 2235113.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. |
2235113.cif 2235113.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235113.cif 2235113.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. | 2235113.cif 2235113.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235113.cif 2235113.hkl |
| 61782 | 2012-07-05 | cif/ Adding structures of 2235113 via cif-deposit CGI script. |
2235113.cif |
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Users of the data should acknowledge the original authors of the
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