Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4103666
Preview
| Coordinates | 4103666.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C144 H72 Mo6 O30 |
|---|---|
| Calculated formula | C144 H72 Mo6 O30 |
| SMILES | C12c3ccc(cc3)C#Cc3ccccc3C#Cc3ccc(cc3)C3=[O][Mo]456([O]=C7O[Mo]86(O3)([O]=C(c3ccc(cc3)C#Cc3ccccc3C#Cc3ccc(cc3)C3=[O][Mo]69%10([O]=C%11c%12ccc(cc%12)C#Cc%12ccccc%12C#Cc%12ccc(cc%12)C%12=[O][Mo]%13%14(O1)([O]=C(O[Mo]%13([O]=2)(=O)(O%12)[O]=C(O%14)c1ccc(cc1)C#Cc1ccccc1C#Cc1ccc(cc1)C(O6)=[O][Mo]9(O%11)(=O)(O3)[O]=C(O%10)c1ccc(cc1)C#Cc1ccccc1C#Cc1ccc(cc1)C(O5)=[O]8)c1ccc(C#Cc2c(C#Cc3ccc7cc3)cccc2)cc1)=O)=O)O4)=O)=O |
| Title of publication | Ligand Bridging-Angle-Driven Assembly of Molecular Architectures Based on Quadruply Bonded Mo-Mo Dimers |
| Authors of publication | Jian-Rong Li; Andrey A. Yakovenko; Weigang Lu; Daren J. Timmons; Wenjuan Zhuang; Daqiang Yuan; Hong-Cai Zhou |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 17599 - 17610 |
| a | 35.614 ± 0.004 Å |
| b | 35.614 ± 0.004 Å |
| c | 35.614 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 45171 ± 9 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 218 |
| Hermann-Mauguin space group symbol | P -4 3 n |
| Hall space group symbol | P -4n 2 3 |
| Residual factor for all reflections | 0.2644 |
| Residual factor for significantly intense reflections | 0.1061 |
| Weighted residual factors for significantly intense reflections | 0.1816 |
| Weighted residual factors for all reflections included in the refinement | 0.2097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178782 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/36. |
4103666.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 {}' |
4103666.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103666.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103666.cif |
| 26699 | 2011-09-24 | ../uploads/cif-deposit/cod/cif Adding structures of 4103666 via cif-deposit CGI script. |
4103666.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.