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Information card for entry 2018243
Preview
| Coordinates | 2018243.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | poly[{μ~4~-4-[(carboxyatomethyl)sulfanyl]benzoato}(<i>N</i>,<i>N</i>- dimethylformamide)zinc] |
|---|---|
| Formula | C12 H13 N O5 S Zn |
| Calculated formula | C12 H13 N O5 S Zn |
| SMILES | [Zn]123([O]=CN(C)C)[O]=C4O[Zn]([O]=CN(C)C)([O]=C(O1)CSc1ccc(cc1)C(=O)[O-])(OC(=[O]2)c1ccc(SCC(=O)[O-])cc1)[O]=C(O3)CSc1ccc(cc1)C1=[O][Zn]([O]=CN(C)C)OC(CSc2ccc4cc2)=[O][Zn](O1)[O]=CN(C)C |
| Title of publication | A binuclear zinc polymer with paddlewheel building units and intersecting helical chains based on a flexible 4-[(carboxymethyl)sulfanyl]benzoic acid ligand |
| Authors of publication | Zhang, Ming-Xing; Jiao, Xiao-Yan; Chen, Xin; Huang, Kun-Lin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | m324 - m326 |
| a | 7.873 ± 0.003 Å |
| b | 10.225 ± 0.003 Å |
| c | 17.006 ± 0.006 Å |
| α | 90° |
| β | 97.014 ± 0.004° |
| γ | 90° |
| Cell volume | 1358.8 ± 0.8 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0555 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0789 |
| Weighted residual factors for all reflections included in the refinement | 0.0907 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
2018243.cif |
| 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. |
2018243.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018243.cif |
| 29073 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2018243 via cif-deposit CGI script. |
2018243.cif |
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