Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4508517
Preview
| Coordinates | 4508517.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C96 H82 B4 Co5 F16 N38 O23 |
|---|---|
| Calculated formula | C96 H82 B3 Co5 F12 N38 O23 |
| Title of publication | Metal-Directed Formation of Molecular Helix, Cage, and Grid Using an Asymmetric Pyridine-Pyrazole Based Bis-Chelating Ligand and Properties |
| Authors of publication | Bala, Sukhen; Goswami, Arijit; Sengupta, Satirtha; Ganguly, Sumi; Bhattacharya, Sudeshna; Khanra, Sumit; Mondal, Raju |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 11 |
| Pages of publication | 5068 |
| a | 30.2868 ± 0.0007 Å |
| b | 30.2868 ± 0.0007 Å |
| c | 64.156 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 58850 ± 3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 122 |
| Hermann-Mauguin space group symbol | I -4 2 d |
| Hall space group symbol | I -4 2bw |
| Residual factor for all reflections | 0.217 |
| Residual factor for significantly intense reflections | 0.0991 |
| Weighted residual factors for significantly intense reflections | 0.2342 |
| Weighted residual factors for all reflections included in the refinement | 0.259 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.328 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179621 (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 4/50/85. |
4508517.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 {}' |
4508517.cif |
| 91530 | 2013-12-13 | cif/ Adding structures of 4508517 via cif-deposit CGI script. |
4508517.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.