Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4123165
Preview
| Coordinates | 4123165.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H83 Ce K N2 O7 Si3 |
|---|---|
| Calculated formula | C46 H83 Ce K N2 O7 Si3 |
| SMILES | [Ce]123456789%10%11%12([c]%13([Si](C)(C)C)[cH]1[cH]2[cH]3[cH]4%13)([c]1([Si](C)(C)C)[cH]5[cH]6[cH]7[cH]81)[c]1([Si](C)(C)C)[cH]9[cH]%10[cH]%11[cH]%121.[K]1234567[O]8CC[N]96CC[O]3CC[O]2CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9.O1CCCC1 |
| Title of publication | Structural, Spectroscopic, and Theoretical Comparison of Traditional vs Recently Discovered Ln(2+) Ions in the [K(2.2.2-cryptand)][(C5H4SiMe3)3Ln] Complexes: The Variable Nature of Dy(2+) and Nd(2+). |
| Authors of publication | Fieser, Megan E.; MacDonald, Matthew R.; Krull, Brandon T.; Bates, Jefferson E.; Ziller, Joseph W.; Furche, Filipp; Evans, William J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 1 |
| Pages of publication | 369 - 382 |
| a | 16.0225 ± 0.0007 Å |
| b | 24.4424 ± 0.0011 Å |
| c | 13.7664 ± 0.0006 Å |
| α | 90° |
| β | 90.768 ± 0.001° |
| γ | 90° |
| Cell volume | 5390.8 ± 0.4 Å3 |
| Cell temperature | 88 ± 2 K |
| Ambient diffraction temperature | 88 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0283 |
| Residual factor for significantly intense reflections | 0.0225 |
| Weighted residual factors for significantly intense reflections | 0.0513 |
| Weighted residual factors for all reflections included in the refinement | 0.0538 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179033 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/31. |
4123165.cif |
| 130670 | 2015-02-04 | cif/ Updating files of 4123164, 4123165, 4123166, 4123167, 4123168, 4123169, 4123170, 4123171, 4123172, 4123173, 4123174, 4123175, 4123176 Original log message: Adding full bibliography for 4123164--4123176.cif. |
4123165.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 {}' |
4123165.cif |
| 129164 | 2014-12-30 | cif/ Adding structures of 4123164, 4123165, 4123166, 4123167, 4123168, 4123169, 4123170, 4123171, 4123172, 4123173, 4123174, 4123175, 4123176 via cif-deposit CGI script. |
4123165.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.