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Information card for entry 4066754
Preview
| Coordinates | 4066754.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H38 Co2 |
|---|---|
| Calculated formula | C26 H38 Co2 |
| SMILES | [C]1234[C]56([Co]789%103([CH2]=1)([c]1([c]7([c]8([c]9([c]%101C)C)C)C)C)C5)=[CH2][Co]135746(C2)[c]2([c]1([c]3([c]5([c]72C)C)C)C)C |
| Title of publication | Synthesis, Structure, and Ligand Exchange Reactions of Tetramethyleneethane Complexes of Cobalt |
| Authors of publication | Aguirre-Etcheverry, Paulina; Ashley, Andrew E.; Balázs, Gábor; Green, Jennifer C.; Cowley, Andrew R.; Thompson, Amber L.; O’Hare, Dermot |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 22 |
| Pages of publication | 5847 |
| a | 9.5675 ± 0.0003 Å |
| b | 14.2717 ± 0.0005 Å |
| c | 8.9283 ± 0.0003 Å |
| α | 90° |
| β | 111.827 ± 0.0012° |
| γ | 90° |
| Cell volume | 1131.71 ± 0.07 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Sample thermal history | The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis. |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0408 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for all reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.0369 |
| Weighted residual factors for all reflections included in the refinement | 0.0369 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0238 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4066754.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 {}' |
4066754.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066754.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066754.cif |
| 33973 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066747, 4066748, 4066749, 4066750, 4066751, 4066752, 4066753, 4066754 via cif-deposit CGI script. |
4066754.cif |
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