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Information card for entry 2019602
Preview
| Coordinates | 2019602.cif |
|---|---|
| Structure factors | 2019602.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Poly[[aqua(μ~2~-phthalato-κ^2^<i>O</i>^1^:<i>O</i>^2^){μ~3~-2-[3-(pyridin-2-yl)-1<i>H</i>-pyrazol-1-yl]acetato-κ^4^<i>N</i>^2^,<i>N</i>^3^:<i>O</i>:<i>O</i>'}{μ~2~-2-[3-(pyridin-2-yl)-1<i>H</i>-pyrazol-1-yl]acetato-κ^3^<i>N</i>^2^,<i>N</i>^3^:<i>O</i>}dizinc(II)] dihydrate] |
|---|---|
| Formula | C28 H26 N6 O11 Zn2 |
| Calculated formula | C28 H26 N6 O11 Zn2 |
| SMILES | [Zn]1234[O]=C5O[Zn]6(OC(=O)c7ccccc7C(=O)O[Zn]789OC(=O)Cn%10[n]%11[Zn]([O]=C(O[Zn]%12%13OC(=O)Cn%14[n]%15[Zn]([O]=C(O9)Cn9[n]%13c(c%13[n]%12cccc%13)cc9)(OC(=O)c9ccccc9C(=O)O4)[n]4ccccc4c%15cc%14)Cn4[n]8c(c8[n]7cccc8)cc4)(OC(=O)c4ccccc4C(=O)[O-])[n]4ccccc4c%11cc%10)([OH2])[n]4ccccc4c4[n]6n(cc4)CC(=O)O[Zn]4([n]6ccccc6c6[n]4n(cc6)C5)[O]=C(O[Zn]4(OC(=O)c5ccccc5C(=O)[O-])[n]5ccccc5c5[n]4n(cc5)CC(=O)O1)Cn1[n]3c(c3[n]2cccc3)cc1.O.O.O.O.O.O.O.O.O.O.O |
| Title of publication | Controllable assembly of a three-dimensional metal‒organic supramolecular framework displaying hydrogen-bonding and π‒π stacking interactions |
| Authors of publication | Cai, Hua; Xiao, Yan-Ling; Guo, Ying; Li, Jian-Gang |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | 722 - 725 |
| a | 11.1541 ± 0.0009 Å |
| b | 11.671 ± 0.0009 Å |
| c | 12.2073 ± 0.001 Å |
| α | 93.545 ± 0.001° |
| β | 106.904 ± 0.001° |
| γ | 106.283 ± 0.001° |
| Cell volume | 1441.6 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0554 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0755 |
| Weighted residual factors for all reflections included in the refinement | 0.0833 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| 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. |
2019602.cif 2019602.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. |
2019602.cif 2019602.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. |
2019602.cif 2019602.hkl |
| 118094 | 2014-06-26 | cif/ hkl/ Adding structures of 2019602 via cif-deposit CGI script. |
2019602.cif 2019602.hkl |
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Users of the data should acknowledge the original authors of the
structural data.