Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7217649
Preview
| Coordinates | 7217649.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H22 Cu F20 O8 |
|---|---|
| Calculated formula | C46 H22 Cu F20 O8 |
| SMILES | O(c1cc(ccc1)OC)C.[Cu]12(OC(=CC(=[O]1)c1c(c(c(c(c1F)F)F)F)F)c1c(F)c(F)c(F)c(F)c1F)OC(=CC(=[O]2)c1c(F)c(F)c(F)c(F)c1F)c1c(c(c(c(c1F)F)F)F)F.O(c1cc(OC)ccc1)C |
| Title of publication | Guest-adjusted encapsulation and thermal studies of non-porous mononuclear Cu(ii) coordination complexes through electrostatic interactions induced by fluorine substitution |
| Authors of publication | Hori, Akiko; Nakajima, Kyosuke; Akimoto, Yuuki; Naganuma, Kohei; Yuge, Hidetaka |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 37 |
| Pages of publication | 8805 |
| a | 7.7727 ± 0.0017 Å |
| b | 12.309 ± 0.003 Å |
| c | 12.672 ± 0.003 Å |
| α | 65.03 ± 0.002° |
| β | 85.208 ± 0.002° |
| γ | 79.032 ± 0.002° |
| Cell volume | 1079 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0367 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for significantly intense reflections | 0.0743 |
| Weighted residual factors for all reflections included in the refinement | 0.0785 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7217649.cif |
| 180507 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/76. |
7217649.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 {}' |
7217649.cif |
| 123430 | 2014-09-08 | cif/ Updating files of 7217645, 7217646, 7217647, 7217648, 7217649, 7217650, 7217651, 7217652, 7217653, 7217654, 7217655, 7217656, 7217657, 7217658, 7217659, 7217660 Original log message: Adding full bibliography for 7217645--7217660.cif. |
7217649.cif |
| 121794 | 2014-08-09 | cif/ Adding structures of 7217645, 7217646, 7217647, 7217648, 7217649, 7217650, 7217651, 7217652, 7217653, 7217654, 7217655, 7217656, 7217657, 7217658, 7217659, 7217660 via cif-deposit CGI script. |
7217649.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.