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Information card for entry 4511329
Preview
| Coordinates | 4511329.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H9 N3 O2 |
|---|---|
| Calculated formula | C10 H9 N3 O2 |
| SMILES | n1(ncnc1)Cc1ccc(C(=O)O)cc1 |
| Title of publication | Construction of Metal−Organic Frameworks (M = Cd(II), Co(II), Zn(II), and Cu(II)) Based on Semirigid Oxadiazole Bridging Ligands by Solution and Hydrothermal Reactions |
| Authors of publication | Zhao, Xia-Xia; Ma, Jian-Ping; Dong, Yu-Bin; Huang, Ru-Qi; Lai, Tianshu |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 6 |
| Pages of publication | 1058 |
| a | 4.315 ± 0.003 Å |
| b | 19.046 ± 0.011 Å |
| c | 5.83 ± 0.003 Å |
| α | 90° |
| β | 94.72 ± 0.009° |
| γ | 90° |
| Cell volume | 477.5 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0755 |
| Residual factor for significantly intense reflections | 0.0598 |
| Weighted residual factors for significantly intense reflections | 0.1444 |
| Weighted residual factors for all reflections included in the refinement | 0.153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179660 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/13. |
4511329.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4511329.cif |
| 116924 | 2014-06-14 | cif/ Adding structures of 4511329, 4511330, 4511331, 4511332, 4511333, 4511334, 4511335 via cif-deposit CGI script. |
4511329.cif |
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Users of the data should acknowledge the original authors of the
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