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Information card for entry 2239118
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| Coordinates | 2239118.cif |
|---|---|
| Structure factors | 2239118.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[diaquabis(4-formylbenzoato-κ<i>O</i>^1^)copper(II)]-μ-pyrazine-κ^2^<i>N</i>:<i>N</i>'] |
|---|---|
| Formula | C20 H18 Cu N2 O8 |
| Calculated formula | C20 H18 Cu N2 O8 |
| SMILES | [Cu](OC(=O)c1ccc(cc1)C=O)([OH2])(OC(=O)c1ccc(cc1)C=O)([OH2])([n]1cc[n](cc1)[Cu](OC(=O)c1ccc(cc1)C=O)(OC(=O)c1ccc(cc1)C=O)([OH2])[OH2])[n]1ccncc1 |
| Title of publication | <i>catena</i>-Poly[[diaquabis(4-formylbenzoato-κ<i>O</i>^1^)copper(II)]-μ-pyrazine-κ^2^<i>N</i>:<i>N</i>'] |
| Authors of publication | Çelik, Fatih; Dilek, Nefise; Çaylak Delibaş, Nagihan; Necefoğlu, Hacali; Hökelek, Tuncer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | m4 - m5 |
| a | 21.7514 ± 0.0004 Å |
| b | 6.8794 ± 0.0002 Å |
| c | 12.9048 ± 0.0003 Å |
| α | 90° |
| β | 93.621 ± 0.003° |
| γ | 90° |
| Cell volume | 1927.18 ± 0.08 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.0304 |
| Residual factor for significantly intense reflections | 0.0279 |
| Weighted residual factors for significantly intense reflections | 0.087 |
| Weighted residual factors for all reflections included in the refinement | 0.0888 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.142 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181891 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/91. |
2239118.cif 2239118.hkl |
| 181310 | 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 2/23/91. |
2239118.cif 2239118.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. |
2239118.cif 2239118.hkl |
| 105007 | 2014-03-11 | cif/ hkl/ Adding structures of 2239118 via cif-deposit CGI script. |
2239118.cif 2239118.hkl |
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Users of the data should acknowledge the original authors of the
structural data.