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Information card for entry 2233512
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| Coordinates | 2233512.cif |
|---|---|
| Structure factors | 2233512.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(μ-2-carboxy-5-nitrobenzoato-κ^2^<i>O</i>^1^:<i>O</i>^1^)bis[(2,2'- bipyridine-κ^2^<i>N</i>:<i>N</i>')chloridocopper(II)] dihydrate |
|---|---|
| Formula | C36 H28 Cl2 Cu2 N6 O14 |
| Calculated formula | C36 H28 Cl2 Cu2 N6 O14 |
| SMILES | c1(ccc(c(c1)C(=O)[O]1[Cu]2([n]3c(c4[n]2cccc4)cccc3)([O](C(=O)c2c(ccc(c2)N(=O)=O)C(=O)O)[Cu]21([n]1c(c3[n]2cccc3)cccc1)Cl)Cl)C(=O)O)N(=O)=O.O.O |
| Title of publication | Bis(μ-2-carboxy-5-nitrobenzoato-κ^2^<i>O</i>^1^:<i>O</i>^1^)bis[(2,2'-bipyridine-κ^2^<i>N</i>:<i>N</i>')chloridocopper(II)] dihydrate |
| Authors of publication | Wang, Hui |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | m95 |
| a | 9.109 ± 0.0012 Å |
| b | 12.3571 ± 0.0017 Å |
| c | 17.024 ± 0.002 Å |
| α | 92.684 ± 0.002° |
| β | 101.551 ± 0.002° |
| γ | 92.493 ± 0.002° |
| Cell volume | 1872.6 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0799 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1321 |
| Weighted residual factors for all reflections included in the refinement | 0.1488 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181257 (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 2/23/35. |
2233512.cif 2233512.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. |
2233512.cif 2233512.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233512.cif 2233512.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. | 2233512.cif 2233512.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233512.cif 2233512.hkl |
| 38308 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233512 via cif-deposit CGI script. |
2233512.cif |
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Users of the data should acknowledge the original authors of the
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