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Information card for entry 2236959
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| Coordinates | 2236959.cif |
|---|---|
| Structure factors | 2236959.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[aquabis[<i>N</i>-(pyridin-3-yl)isonicotinamide- κ<i>N</i>^1^]copper(II)]-μ-fumarato-κ^2^<i>O</i>^1^:<i>O</i>^4^] |
|---|---|
| Formula | C26 H22 Cu N6 O7 |
| Calculated formula | C26 H22 Cu N6 O7 |
| SMILES | [Cu]([OH2])(OC(=O)/C=C/C(=O)O[Cu]([OH2])([n]1ccc(cc1)C(=O)Nc1cccnc1)[n]1ccc(cc1)C(=O)Nc1cccnc1)([n]1ccc(cc1)C(=O)Nc1cccnc1)(OC(=O)/C=C/C(=O)[O-])[n]1ccc(cc1)C(=O)Nc1cccnc1 |
| Title of publication | <i>catena</i>-Poly[[aquabis[<i>N</i>-(pyridin-3-yl)isonicotinamide-κ<i>N</i>^1^]copper(II)]-μ-fumarato-κ^2^<i>O</i>^1^:<i>O</i>^4^] |
| Authors of publication | Qiblawi, Sultan H.; LaDuca, Robert L. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | m1514 |
| a | 29.854 ± 0.004 Å |
| b | 5.3535 ± 0.0007 Å |
| c | 17.353 ± 0.002 Å |
| α | 90° |
| β | 118.686 ± 0.002° |
| γ | 90° |
| Cell volume | 2433 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0515 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0762 |
| Weighted residual factors for all reflections included in the refinement | 0.083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181291 (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 2/23/69. |
2236959.cif 2236959.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. |
2236959.cif 2236959.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236959.cif 2236959.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. | 2236959.cif 2236959.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236959.cif 2236959.hkl |
| 71223 | 2013-01-18 | cif/ Adding structures of 2236959 via cif-deposit CGI script. |
2236959.cif |
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Users of the data should acknowledge the original authors of the
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