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Information card for entry 4506471
Preview
| Coordinates | 4506471.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H17 Co N7 O7 |
|---|---|
| Calculated formula | C20 H17 Co N7 O7 |
| Title of publication | Tuning Cobalt Coordination Architectures by Bis(1,2,4-triazol-1-ylmethyl)benzene Position Isomers and 5-Nitroisophthalate |
| Authors of publication | Zhu, Xia; Sun, Peng-Peng; Ding, Jian-Gang; Li, Bao-Long; Li, Hai-Yan |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 8 |
| Pages of publication | 3992 |
| a | 16.413 ± 0.004 Å |
| b | 16.914 ± 0.004 Å |
| c | 7.4606 ± 0.0016 Å |
| α | 90° |
| β | 95.163 ± 0.008° |
| γ | 90° |
| Cell volume | 2062.7 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0459 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0814 |
| Weighted residual factors for all reflections included in the refinement | 0.0867 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4506471.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). |
4506471.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506471.cif |
| 66190 | 2012-09-09 | cif/ Adding structures of 4506469, 4506470, 4506471 via cif-deposit CGI script. |
4506471.cif |
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