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Information card for entry 2019696
Preview
| Coordinates | 2019696.cif |
|---|---|
| Structure factors | 2019696.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[dichlorido(μ~2~-1,4-phenylenediacetato-κ^2^<i>O</i>:<i>O</i>')bis{μ~2~-1,3-bis[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]benzene-κ^2^<i>N</i>^3^:<i>N</i>^3'^}dizinc(II)] |
|---|---|
| Formula | C17 H16 Cl N6 O2 Zn |
| Calculated formula | C17 H16 Cl N6 O2 Zn |
| SMILES | [Zn]1(Cl)([n]2cn(nc2)Cc3cccc(c3)Cn2c[n](cn2)[Zn](Cl)([n]2cn(Cc3cccc(c3)Cn3c[n]1cn3)nc2)OC(=O)Cc1ccc(cc1)CC(=O)O[Zn]1(Cl)[n]2cn(nc2)Cc2cccc(c2)Cn2c[n](cn2)[Zn](Cl)[n]2cn(Cc3cccc(c3)Cn3c[n]1cn3)nc2)OC(=O)Cc1ccc(cc1)CC(=O)[O-] |
| Title of publication | A one-dimensional Zn^II^ coordination polymer: poly[dichlorido(μ~2~-1,4-phenylenediacetato-κ^2^<i>O</i>:<i>O</i>')bis{μ~2~-1,3-bis[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]benzene-κ^2^<i>N</i>^3^:<i>N</i>^3'^}dizinc(II)] |
| Authors of publication | Xu, Xiao-Juan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 1033 - 1035 |
| a | 8.929 ± 0.002 Å |
| b | 8.982 ± 0.002 Å |
| c | 11.777 ± 0.003 Å |
| α | 99.926 ± 0.003° |
| β | 106.081 ± 0.003° |
| γ | 91.596 ± 0.003° |
| Cell volume | 891.1 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0959 |
| Residual factor for significantly intense reflections | 0.0579 |
| Weighted residual factors for significantly intense reflections | 0.1287 |
| Weighted residual factors for all reflections included in the refinement | 0.1464 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.975 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181866 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/96. |
2019696.cif 2019696.hkl |
| 180864 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/96. |
2019696.cif 2019696.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019696.cif 2019696.hkl |
| 128084 | 2014-12-04 | cif/ Updating files of 2019696 Original log message: Adding full bibliography for 2019696.cif. |
2019696.cif 2019696.hkl |
| 125269 | 2014-10-12 | cif/ hkl/ Adding structures of 2019696 via cif-deposit CGI script. |
2019696.cif 2019696.hkl |
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