Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7011102
Preview
| Coordinates | 7011102.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H35 Br Mo O2 P2 |
|---|---|
| Calculated formula | C36 H35 Br Mo O2 P2 |
| SMILES | [Mo]123([CH]4=[CH]1CC=CCCC24)(C#[O])(C#[O])(Br)[P](c1ccccc1)(c1ccccc1)CC[P]3(c1ccccc1)c1ccccc1 |
| Title of publication | Synthesis and reactions of the cyclooctadienylmolybdenum complexes [MoBr(CO)2(NCMe)2(η3-C8H11)] (η3-C8H11= 1‒3-η:4,5-C8H11 or 1‒3-η:5,6-C8H11) |
| Authors of publication | Dale M. Spencer; Roy L. Beddoes; Rasika K. Dissanayake; Madeleine Helliwell; Mark W. Whiteley |
| Journal of publication | J. Chem. Soc., Dalton Trans. |
| Year of publication | 2002 |
| Journal issue | 6 |
| Pages of publication | 1009 - 1019 |
| a | 11.437 ± 0.006 Å |
| b | 13.228 ± 0.005 Å |
| c | 11.236 ± 0.007 Å |
| α | 103.66 ± 0.04° |
| β | 103.62 ± 0.05° |
| γ | 76.43 ± 0.04° |
| Cell volume | 1576.2 ± 1.5 Å3 |
| Cell temperature | 296.2 K |
| Ambient diffraction temperature | 296.2 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 significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0406 |
| Goodness-of-fit parameter for significantly intense reflections | 1.219 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209484 (current) | 2018-08-08 | cif/7/ Homogenising atom site labels in entries 7010294, 7010699, 7011101, 7011102, 7012317, 7150262, 7151158 in order to relate data from different loops. |
7011102.cif |
| 209482 | 2018-08-08 | cif/7/ Correcting the data name order in the GEOM_TORSION loop in entries 7009312, 7009313, 7010294, 7010699, 7010700, 7010847, 7011101, 7011102, 7011635, 7012317, 7051243, 7150262, 7150263, 7150403, 7150517, 7151158, 7203878, 7204350, 7204351. |
7011102.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7011102.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
7011102.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
7011102.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7011102.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7011102.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7011102.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.