Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4501708
Preview
| Coordinates | 4501708.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H64 Mo6 N2 O25 |
|---|---|
| Calculated formula | C32 H64 Mo6 N2 O25 |
| SMILES | c12ccccc1OCCOCCOCCOCCOCCO2.C(CCC)[N+](CCCC)(CCCC)CCCC.[Mo]1234(=O)O[Mo]567(O[Mo]89(O3)(=O)O[Mo]3%10(O2)(O[Mo]2(O1)(O5)(=O)O[Mo](O8)(O6)(O3)(=O)[O]479%102)=O)=O.[NH4+] |
| Title of publication | Supramolecular Architectures from Ammonium-Crown Ether Inclusion Complexes in Polyoxometalate Association: Synthesis, Structure, and Spectroscopy |
| Authors of publication | Chatterjee, Tanmay; Sarma, Monima; Das, Samar K. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 7 |
| Pages of publication | 3149 |
| a | 11.453 ± 0.003 Å |
| b | 11.792 ± 0.003 Å |
| c | 19.729 ± 0.005 Å |
| α | 73.125 ± 0.004° |
| β | 73.409 ± 0.004° |
| γ | 85.848 ± 0.004° |
| Cell volume | 2443.4 ± 1.1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.048 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0721 |
| Weighted residual factors for all reflections included in the refinement | 0.0779 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179548 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/17. |
4501708.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 {}' |
4501708.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501708.cif |
| 36047 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4501708, 4501709, 4501710, 4501711, 4501712 via cif-deposit CGI script. |
4501708.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.