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Information card for entry 2239470
Preview
| Coordinates | 2239470.cif |
|---|---|
| Structure factors | 2239470.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Poly[(μ~3~-3,5-dinitrobenzoato-κ^3^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^3^)(μ~2~-hydroxido-κ^2^<i>O</i>:<i>O</i>)copper(II)] |
|---|---|
| Formula | C7 H4 Cu N2 O7 |
| Calculated formula | C7 H4 Cu N2 O7 |
| SMILES | [Cu]1(OC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)(O)[O]=C(O[Cu][OH]1)c1cc(N(=O)=O)cc(N(=O)=O)c1 |
| Title of publication | Poly[(μ~3~-3,5-dinitrobenzoato-κ^3^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^3^)(μ~2~-hydroxido-κ^2^<i>O</i>:<i>O</i>)copper(II)] |
| Authors of publication | Sinha, B.; Dey, G. C.; Sarkar, B.; Roy, A.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | m112 - m113 |
| a | 7.4665 ± 0.0002 Å |
| b | 17.7858 ± 0.0005 Å |
| c | 6.6821 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 887.37 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0271 |
| Residual factor for significantly intense reflections | 0.027 |
| Weighted residual factors for significantly intense reflections | 0.0765 |
| Weighted residual factors for all reflections included in the refinement | 0.0765 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239470.cif 2239470.hkl |
| 181313 | 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 2/23/94. |
2239470.cif 2239470.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. |
2239470.cif 2239470.hkl |
| 110753 | 2014-04-19 | cif/ hkl/ Adding structures of 2239470 via cif-deposit CGI script. |
2239470.cif 2239470.hkl |
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