Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1515612
Preview
| Coordinates | 1515612.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H154 N6 Na18 O165 Te8 W28 |
|---|---|
| Calculated formula | C7 N3.8 Na13.4 O163.9 Te8 W28 |
| Title of publication | Self-assembly of a family of macrocyclic polyoxotungstates with emergent material properties |
| Authors of publication | Gao, Jing; Yan, Jun; Mitchell, Scott G.; Miras, Haralampos N.; Boulay, Antoine G.; Long, De-Liang; Cronin, Leroy |
| Journal of publication | Chemical Science |
| Year of publication | 2011 |
| Journal volume | 2 |
| Journal issue | 8 |
| Pages of publication | 1502 |
| a | 21.1146 ± 0.0006 Å |
| b | 32.0756 ± 0.001 Å |
| c | 12.6836 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8590.1 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 59 |
| Hermann-Mauguin space group symbol | P m m n :2 |
| Hall space group symbol | -P 2ab 2a |
| Residual factor for all reflections | 0.0737 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1187 |
| Weighted residual factors for all reflections included in the refinement | 0.1317 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1515612.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 {}' |
1515612.cif |
| 111882 | 2014-04-28 | cif/ Adding structures of 1515612, 1515613, 1515614, 1515615, 1515616 via cif-deposit CGI script. |
1515612.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.