Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7040603
Preview
| Coordinates | 7040603.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H38 Cl4 Mo6 O18 |
|---|---|
| Calculated formula | C12 H38 Cl4 Mo6 O18 |
| SMILES | C[O]1[Mo]234567([O]89[Mo]%104([O]2C)([OH]C)([O](C)[Mo]8([O]3C)(OC)(=O)=O)(Cl)[O](C)[Mo]23469%10([O]65[Mo]174([O]2C)([OH]C)([O](C)[Mo]6([O]3C)(OC)(=O)=O)Cl)Cl)Cl |
| 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 | 12.0042 ± 0.0006 Å |
| b | 9.5495 ± 0.0005 Å |
| c | 14.9585 ± 0.0008 Å |
| α | 90° |
| β | 103.006 ± 0.001° |
| γ | 90° |
| Cell volume | 1670.76 ± 0.15 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0317 |
| Residual factor for significantly intense reflections | 0.0263 |
| Weighted residual factors for significantly intense reflections | 0.0658 |
| Weighted residual factors for all reflections included in the refinement | 0.0681 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7040603.cif |
| 188148 | 2016-11-08 | cif/ Updating files of 7040599, 7040600, 7040601, 7040602, 7040603 Original log message: Adding full bibliography for 7040599--7040603.cif. |
7040603.cif |
| 186313 | 2016-09-09 | cif/ Adding structures of 7040599, 7040600, 7040601, 7040602, 7040603 via cif-deposit CGI script. |
7040603.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.