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Information card for entry 4001670
Preview
| Coordinates | 4001670.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H16 N5 O12 Zn3 |
|---|---|
| Calculated formula | C26 H12 N5 O12 Zn3 |
| Title of publication | High CO2and H2Uptake in an Anionic Porous Framework with Amino-Decorated Polyhedral Cages |
| Authors of publication | Zhai, Quan-Guo; Lin, Qipu; Wu, Tao; Wang, Le; Zheng, Shou-Tian; Bu, Xianhui; Feng, Pingyun |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2012 |
| Journal volume | 24 |
| Journal issue | 14 |
| Pages of publication | 2624 |
| a | 20.1749 ± 0.0002 Å |
| b | 20.1749 ± 0.0002 Å |
| c | 16.3257 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6644.99 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 136 |
| Hermann-Mauguin space group symbol | P 42/m n m |
| Hall space group symbol | -P 4n 2n |
| Residual factor for all reflections | 0.0539 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1441 |
| Weighted residual factors for all reflections included in the refinement | 0.1489 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178377 (current) | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4001670.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). |
4001670.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4001670.cif |
| 66226 | 2012-09-09 | cif/ Adding structures of 4001670 via cif-deposit CGI script. |
4001670.cif |
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