Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1512920
Preview
| Coordinates | 1512920.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H30 N2 O4 S2 Ti |
|---|---|
| Calculated formula | C20 H30 N2 O4 S2 Ti |
| SMILES | [Ti]12([O]=n3c(S1)cccc3)([O]=n1ccccc1S2)(OCC(C)(C)C)OCC(C)(C)C |
| Title of publication | Structurally characterized group 4 metal alkoxides modified with the pyridyl-based ligands 2-mercapto pyridine n-oxide and 3,3'-dihydroxy-2,2'-bipyridine |
| Authors of publication | Timothy J. Boyle; Leigh Anna M. Ottley; Mark A. Rodriguez |
| Journal of publication | Polyhedron |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 14 |
| Pages of publication | 3079 - 3084 |
| a | 9.8761 ± 0.0014 Å |
| b | 10.5179 ± 0.0015 Å |
| c | 12.7351 ± 0.0018 Å |
| α | 95.878 ± 0.003° |
| β | 104.109 ± 0.002° |
| γ | 105.309 ± 0.002° |
| Cell volume | 1217.6 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0733 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1568 |
| Weighted residual factors for all reflections included in the refinement | 0.1703 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1512920.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 {}' |
1512920.cif |
| 91074 | 2013-12-06 | cif/1/51/29/ (saulius@koala.ibt.lt) Correcting typo in '1512920.cif'. |
1512920.cif |
| 91072 | 2013-12-06 | cif/1/51/29/ (saulius@koala.ibt.lt) Updating entry 1512920.cif. The following markup was performed in this entry: a) Marking up _atom_site_dosorder_group for the disorder fragment; b) adding _atom_site_attached_hydrogen counts in places where heir pesents was evident from the chemistry. After these updates, the computed, declared and published chmical formulae match. |
1512920.cif |
| 91071 | 2013-12-06 | cif/1/51/29/ (saulius@koala.ibt.lt) Updating title (changing XML entities to quotes) in 1512920.cif. |
1512920.cif |
| 91067 | 2013-12-06 | cif/ Adding structures of 1512919, 1512920, 1512921, 1512922, 1512923 via cif-deposit CGI script. |
1512920.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.