Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4113148
Preview
| Coordinates | 4113148.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H120 K La N4 O6 Si8 |
|---|---|
| Calculated formula | C48 H120 K La N4 O6 Si8 |
| SMILES | [La](N([Si](C)(C)C)[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C.[K]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1 |
| Title of publication | Expanding Dinitrogen Reduction Chemistry to Trivalent Lanthanides via the LnZ3/Alkali Metal Reduction System: Evaluation of the Generality of Forming Ln2(μ-η2:η2-N2) Complexes via LnZ3/K |
| Authors of publication | William J. Evans; David S. Lee; Daniel B. Rego; Jeremy M. Perotti; Stosh A. Kozimor; Ericka K. Moore; Joseph W. Ziller |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 14574 - 14582 |
| a | 26.623 ± 0.003 Å |
| b | 30.624 ± 0.003 Å |
| c | 17.3572 ± 0.0017 Å |
| α | 90° |
| β | 91.339 ± 0.002° |
| γ | 90° |
| Cell volume | 14148 ± 3 Å3 |
| Cell temperature | 163 ± 2 K |
| Ambient diffraction temperature | 163 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0987 |
| Residual factor for significantly intense reflections | 0.0662 |
| Weighted residual factors for significantly intense reflections | 0.1806 |
| Weighted residual factors for all reflections included in the refinement | 0.2144 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4113148.cif |
| 178902 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/31. |
4113148.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 {}' |
4113148.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113148.cif |
| 65569 | 2012-09-05 | cif/ Adding structures of 4113148 via cif-deposit CGI script. |
4113148.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.