Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4512014
Preview
| Coordinates | 4512014.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C96 H134 N10 O39 Zn5 |
|---|---|
| Calculated formula | C96 H134 N10 O39 Zn5 |
| Title of publication | How Structure-Directing Cations Tune the Fluorescence of Metal‒Organic Frameworks |
| Authors of publication | Ordonez, Carlos; Fonari, Marina; Lindline, Jennifer; Wei, Qiang; Timofeeva, Tatiana |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 11 |
| Pages of publication | 5452 |
| a | 23.31 ± 0.02 Å |
| b | 18.952 ± 0.018 Å |
| c | 26.57 ± 0.02 Å |
| α | 90° |
| β | 94.757 ± 0.014° |
| γ | 90° |
| Cell volume | 11697 ± 17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1391 |
| Residual factor for significantly intense reflections | 0.0795 |
| Weighted residual factors for significantly intense reflections | 0.1848 |
| Weighted residual factors for all reflections included in the refinement | 0.2231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179667 (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 4/51/20. |
4512014.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4512014.cif |
| 126856 | 2014-11-11 | cif/ Updating files of 4512007, 4512008, 4512009, 4512010, 4512011, 4512012, 4512013, 4512014, 4512015, 4512016, 4512017, 4512018, 4512019 Original log message: Adding full bibliography for 4512007--4512019.cif. |
4512014.cif |
| 124315 | 2014-09-27 | cif/ Adding structures of 4512014 via cif-deposit CGI script. |
4512014.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.