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Information card for entry 7018033
Preview
| Coordinates | 7018033.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H42 Mo8 N4 O23 |
|---|---|
| Calculated formula | C44 H42 Mo8 N4 O23 |
| SMILES | c1cc(CN2C(=[Mo]3456(=O)([cH]7[cH]3[cH]6[cH]4[cH]57)=O)N(C=C2)Cc2ccccc2)ccc1.O1[Mo]234(=O)O[Mo]567(O[Mo]89(=O)(O2)O[Mo]2%10(=O)(O3)[O]3458[Mo](O9)(=O)(O2)(O[Mo]13(O%10)(=O)O6)O7)=O.C1(N(C=CN1Cc1ccccc1)Cc1ccccc1)=[Mo]1234(=O)(=O)[cH]5[cH]1[cH]2[cH]3[cH]45 |
| Title of publication | First crystallographic elucidation of a high-valent molybdenum oxo N-heterocyclic carbene complex [CpMo(VI)O(2)(IBz)](2)[Mo(6)O(19)]. |
| Authors of publication | Li, Shenyu; Wang, Zhe; Hor, T. S. Andy; Zhao, Jin |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 5 |
| Pages of publication | 1454 - 1456 |
| a | 9.8862 ± 0.0005 Å |
| b | 8.4404 ± 0.0004 Å |
| c | 31.7569 ± 0.0017 Å |
| α | 90° |
| β | 94.459 ± 0.001° |
| γ | 90° |
| Cell volume | 2641.9 ± 0.2 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0442 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0802 |
| Weighted residual factors for all reflections included in the refinement | 0.0829 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179884 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/80. |
7018033.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 {}' |
7018033.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7018033.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7018033.cif |
| 33571 | 2012-02-12 | ../uploads/cif-deposit/cod/cif Adding structures of 7018033, 7018034, 7018035 via cif-deposit CGI script. |
7018033.cif |
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Users of the data should acknowledge the original authors of the
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