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Information card for entry 2240631
Preview
| Coordinates | 2240631.cif |
|---|---|
| Structure factors | 2240631.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[diaqua(μ~2~-benzene-1,4-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^4^)(μ~2~-benzene-1,4-dicarboxylato-κ^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^,<i>O</i>^4'^)bis(μ~2~-3,3',5,5'-tetramethyl-4,4'-bipyrazole-κ^2^<i>N</i>:<i>N</i>')dinickel(II)] |
|---|---|
| Formula | C18 H20 N4 Ni O5 |
| Calculated formula | C18 H20 N4 Ni O5 |
| Title of publication | Crystal structure of poly[diaqua(μ~2~-benzene-1,4-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^4^)(μ~2~-benzene-1,4-dicarboxylato-κ^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^,<i>O</i>^4'^)bis(μ~2~-3,3',5,5'-tetramethyl-4,4'-bipyrazole-κ^2^<i>N</i>:<i>N</i>')dinickel(II)] |
| Authors of publication | Wu, Chao; Cao, Peng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | m127 - m128 |
| a | 11.1603 ± 0.0007 Å |
| b | 17.3367 ± 0.0011 Å |
| c | 11.2345 ± 0.0007 Å |
| α | 90° |
| β | 116.081 ± 0.001° |
| γ | 90° |
| Cell volume | 1952.3 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0433 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0928 |
| Weighted residual factors for all reflections included in the refinement | 0.0978 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240631.cif 2240631.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240631.cif 2240631.hkl |
| 136422 | 2015-05-13 | cif/ hkl/ Adding structures of 2240631 via cif-deposit CGI script. |
2240631.cif 2240631.hkl |
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Users of the data should acknowledge the original authors of the
structural data.