Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7029167
Preview
| Coordinates | 7029167.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C118 H102 N14 O28 Ti10 |
|---|---|
| Calculated formula | C118 H102 N14 O28 Ti10 |
| SMILES | [n]1(ccccc1)[Ti]1234[O]5[Ti]678([n]9ccccc9)[O]9c%10c(cccc%10)O[Ti]9%10(O1)([n]1ccccc1)Oc1ccccc1O[Ti]19%11([O]8%10)Oc8c(cccc8)O[Ti]8%10%12([n]%13ccccc%13)[O](c%13c(cccc%13)O8)[Ti]8([n]%13ccccc%13)([O]1%10)([O]4%11)[O]1[Ti]4([n]%10ccccc%10)([O]79)(O%12)[O]7c9c(cccc9)O[Ti]79([n]7ccccc7)(O6)Oc6ccccc6O[Ti]561([O]49)Oc1c(cccc1)O[Ti]1([O]36)(O8)([n]3ccccc3)[O]2c2c(cccc2)O1.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1 |
| Title of publication | An unprecedented high nuclearity catecholato-based Ti(iv)-architecture bearing labile pyridine ligands. |
| Authors of publication | Chaumont, Clément; Mobian, Pierre; Henry, Marc |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 9 |
| Pages of publication | 3416 - 3419 |
| a | 18.8962 ± 0.0003 Å |
| b | 18.8962 ± 0.0003 Å |
| c | 16.0089 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5716.2 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 82 |
| Hermann-Mauguin space group symbol | I -4 |
| Hall space group symbol | I -4 |
| Residual factor for all reflections | 0.0638 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0646 |
| Weighted residual factors for all reflections included in the refinement | 0.067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7029167.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7029167.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 {}' |
7029167.cif |
| 105529 | 2014-03-12 | cif/ Adding structures of 7029167 via cif-deposit CGI script. |
7029167.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.