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Information card for entry 2233247
Preview
| Coordinates | 2233247.cif |
|---|---|
| Structure factors | 2233247.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[bis(acetato-κ<i>O</i>)aquacopper(II)]-μ- 5-(pyridin-3-yl)pyrimidine-κ^2^<i>N</i>^1^:<i>N</i>^5^] |
|---|---|
| Formula | C13 H15 Cu N3 O5 |
| Calculated formula | C13 H15 Cu N3 O5 |
| SMILES | [Cu]([n]1cc(c2cccnc2)cnc1)(OC(=O)C)(OC(=O)C)([OH2])[n]1cccc(c1)c1c[n]([Cu](OC(=O)C)(OC(=O)C)[OH2])cnc1 |
| Title of publication | <i>catena</i>-Poly[[bis(acetato-κ<i>O</i>)aquacopper(II)]-μ-5-(pyridin-3-yl)pyrimidine-κ^2^<i>N</i>^1^:<i>N</i>^5^] |
| Authors of publication | Sun, Ju-Feng; Hou, Gui-Ge; Dai, Xian-Ping |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | m91 |
| a | 9.154 ± 0.002 Å |
| b | 7.994 ± 0.0019 Å |
| c | 10.59 ± 0.002 Å |
| α | 90° |
| β | 106.04 ± 0.003° |
| γ | 90° |
| Cell volume | 744.8 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0521 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.1165 |
| Weighted residual factors for all reflections included in the refinement | 0.1177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181254 (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 2/23/32. |
2233247.cif 2233247.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. |
2233247.cif 2233247.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233247.cif 2233247.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. | 2233247.cif 2233247.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233247.cif 2233247.hkl |
| 32308 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233247 via cif-deposit CGI script. |
2233247.cif |
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Users of the data should acknowledge the original authors of the
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