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Information card for entry 4340151
Preview
| Coordinates | 4340151.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Mo2(DAniF)2(O2CCH3)]2C14H8N4,4CH2Cl2 |
|---|---|
| Formula | C82 H82 Cl8 Mo4 N12 O12 |
| Calculated formula | C82 H82 Cl8 Mo4 N12 O12 |
| SMILES | c12[n]3[Mo]456[N](=CN(c7ccc(cc7)OC)[Mo]6([n]1c1c(cccc1)[n]1c2[n](c2c3cccc2)[Mo]236[N](=CN(c7ccc(OC)cc7)[Mo]16(N(C=[N]2c1ccc(OC)cc1)c1ccc(OC)cc1)[O]=C(O3)C)c1ccc(OC)cc1)(N(C=[N]4c1ccc(OC)cc1)c1ccc(OC)cc1)[O]=C(O5)C)c1ccc(OC)cc1.C(Cl)Cl.ClCCl.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Strong electronic interaction between two dimolybdenum units linked by a tetraazatetracene. |
| Authors of publication | Cotton, F. Albert; Li, Zhong; Liu, Chun Y.; Murillo, Carlos A.; Villagrán, Dino |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2006 |
| Journal volume | 45 |
| Journal issue | 2 |
| Pages of publication | 767 - 778 |
| a | 10.533 ± 0.002 Å |
| b | 14.862 ± 0.003 Å |
| c | 15.07 ± 0.003 Å |
| α | 89.761 ± 0.004° |
| β | 73.296 ± 0.004° |
| γ | 75.536 ± 0.004° |
| Cell volume | 2182.1 ± 0.7 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 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 | 0.0922 |
| Residual factor for significantly intense reflections | 0.0582 |
| Weighted residual factors for significantly intense reflections | 0.1446 |
| Weighted residual factors for all reflections included in the refinement | 0.1653 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179504 (current) | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/01. |
4340151.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4340151.cif |
| 118651 | 2014-06-30 | cif/ Adding structures of 4340147, 4340148, 4340149, 4340150, 4340151 via cif-deposit CGI script. |
4340151.cif |
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Users of the data should acknowledge the original authors of the
structural data.