Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4341537
Preview
| Coordinates | 4341537.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3,3'-commo-bis(6-(3'-(1''-pyrenyl)-1'-pentyl)-1,2-dicarba- closo-dodecaboranyl) nickel(IV) |
|---|---|
| Formula | C46 H58 B18 Ni |
| Calculated formula | C46 H58 B18 Ni |
| Title of publication | Direct Observation of Bis(dicarbollyl)nickel Conformers in Solution by Fluorescence Spectroscopy: An Approach to Redox-Controlled Metallacarborane Molecular Motors. |
| Authors of publication | Safronov, Alexander V.; Shlyakhtina, Natalia I.; Everett, Thomas A.; VanGordon, Monika R.; Sevryugina, Yulia V.; Jalisatgi, Satish S.; Hawthorne, M. Frederick |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 19 |
| Pages of publication | 10045 - 10053 |
| a | 21.6452 ± 0.0007 Å |
| b | 11.2557 ± 0.0004 Å |
| c | 19.6863 ± 0.0006 Å |
| α | 90° |
| β | 107.216 ± 0.002° |
| γ | 90° |
| Cell volume | 4581.3 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1501 |
| Residual factor for significantly intense reflections | 0.0906 |
| Weighted residual factors for significantly intense reflections | 0.2386 |
| Weighted residual factors for all reflections included in the refinement | 0.2856 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | Cu-Kα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4341537.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 {}' |
4341537.cif |
| 126710 | 2014-11-10 | cif/ Adding structures of 4341537 via cif-deposit CGI script. |
4341537.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.