Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4511149
Preview
| Coordinates | 4511149.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H32 N14 O10 Zn |
|---|---|
| Calculated formula | C16 H32 N14 O10 Zn |
| Title of publication | Structural Versatility of Eight Zinc(II) Coordination Polymers Constructed with a Long Flexible Ligand 1,4-Bis(1,2,4-triazol-1-yl)butane |
| Authors of publication | Liu, Xun-Gao; Wang, Li-Yan; Zhu, Xia; Li, Bao-Long; Zhang, Yong |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 9 |
| Pages of publication | 3997 |
| a | 10.9909 ± 0.0017 Å |
| b | 16.42 ± 0.002 Å |
| c | 15.714 ± 0.002 Å |
| α | 90° |
| β | 105.064 ± 0.004° |
| γ | 90° |
| Cell volume | 2738.5 ± 0.6 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0365 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0912 |
| Weighted residual factors for all reflections included in the refinement | 0.0949 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179658 (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 4/51/11. |
4511149.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). |
4511149.cif |
| 114718 | 2014-05-29 | cif/ Adding structures of 4511148, 4511149, 4511150, 4511151, 4511152, 4511153, 4511154, 4511155 via cif-deposit CGI script. |
4511149.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.