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Information card for entry 1512922
Preview
| Coordinates | 1512922.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60 H84 N6 O12 Ti3 |
|---|---|
| Calculated formula | C60 H84 N6 O12 Ti3 |
| SMILES | [Ti]123([n]4cccc5O[Ti]6([n]7cccc8O[Ti]9([n]%10c(c%11[n]1cccc%11O9)c(O2)ccc%10)([n]1cccc(O6)c1c78)(OCC(C)(C)C)OCC(C)(C)C)([n]1c(c45)c(O3)ccc1)(OCC(C)(C)C)OCC(C)(C)C)(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 | 11.241 ± 0.003 Å |
| b | 18.098 ± 0.005 Å |
| c | 21.567 ± 0.006 Å |
| α | 86.3 ± 0.004° |
| β | 89.248 ± 0.004° |
| γ | 75.033 ± 0.004° |
| Cell volume | 4230 ± 2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0918 |
| Residual factor for significantly intense reflections | 0.0748 |
| Weighted residual factors for significantly intense reflections | 0.2156 |
| Weighted residual factors for all reflections included in the refinement | 0.2286 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| 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. |
1512922.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 {}' |
1512922.cif |
| 91079 | 2013-12-06 | cif/1/51/29/ (saulius@koala.ibt.lt) Updating 1512922.cif: marking up the disorder groups and the attached hydrogens in this entry. The computed, declared and published summary formula are now all the same. |
1512922.cif |
| 91078 | 2013-12-06 | cif/1/51/29/ (saulius@koala.ibt.lt) Updating titles, replacing XML entity "′" by a single ASCII quote "'". |
1512922.cif |
| 91067 | 2013-12-06 | cif/ Adding structures of 1512919, 1512920, 1512921, 1512922, 1512923 via cif-deposit CGI script. |
1512922.cif |
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