Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7040601
Preview
| Coordinates | 7040601.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H39 Cl3 Mo4 O13 |
|---|---|
| Calculated formula | C12 H39 Cl3 Mo4 O13 |
| SMILES | [Mo]1234([Mo]5678([Mo]9%101([Mo]5(Cl)([O]7C)([O]89C)([O]%10C)(OC)OC)([O]26)([O]4C)([OH]C)[OH]C)(Cl)([O]3C)[OH]C)(Cl)(OC)OC |
| Title of publication | Tri-, tetra-, and hexanuclear mixed-valence molybdenum clusters: structural diversity and catalysis of acetylene hydrogenation. |
| Authors of publication | Kuznetsov, Denis A.; Bazhenova, Tamara A.; Fedyanin, Ivan V.; Martynenko, Vyacheslav M.; Shestakov, Alexander F.; Petrova, Galina N.; Komarova, Natal'ya S. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 41 |
| Pages of publication | 16309 - 16316 |
| a | 7.1547 ± 0.0003 Å |
| b | 19.216 ± 0.0006 Å |
| c | 10.1221 ± 0.0004 Å |
| α | 90° |
| β | 104.388 ± 0.002° |
| γ | 90° |
| Cell volume | 1347.99 ± 0.09 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0402 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.084 |
| Weighted residual factors for all reflections included in the refinement | 0.0864 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192782 (current) | 2017-03-02 | cod/ (antanas@echidna.ibt.lt) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5004). The correction was mainly focused on removing misspelt versions of the '_publ_contact_author' loop data items. |
7040601.cif |
| 188148 | 2016-11-08 | cif/ Updating files of 7040599, 7040600, 7040601, 7040602, 7040603 Original log message: Adding full bibliography for 7040599--7040603.cif. |
7040601.cif |
| 186313 | 2016-09-09 | cif/ Adding structures of 7040599, 7040600, 7040601, 7040602, 7040603 via cif-deposit CGI script. |
7040601.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.