Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4340739
Preview
| Coordinates | 4340739.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C43 H56 N2 Ni O2 |
|---|---|
| Calculated formula | C43 H56 N2 Ni O2 |
| SMILES | [Ni]12(Oc3c(O1)cc(cc3C(C)(C)C)C(C)(C)C)[N](=C(C(=[N]2c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C.c1ccccc1C |
| Title of publication | Donor-Acceptor Ligand-to-Ligand Charge-Transfer Coordination Complexes of Nickel(II). |
| Authors of publication | Kramer, Wesley W.; Cameron, Lindsay A.; Zarkesh, Ryan A.; Ziller, Joseph W.; Heyduk, Alan F. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 16 |
| Pages of publication | 8825 - 8837 |
| a | 17.2738 ± 0.0006 Å |
| b | 15.8175 ± 0.0006 Å |
| c | 14.8377 ± 0.0005 Å |
| α | 90° |
| β | 102.37 ± 0.0004° |
| γ | 90° |
| Cell volume | 3960 ± 0.2 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0503 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.1059 |
| Weighted residual factors for all reflections included in the refinement | 0.1127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179510 (current) | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/07. |
4340739.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 {}' |
4340739.cif |
| 122911 | 2014-09-06 | cif/ Updating files of 4340739, 4340740, 4340741, 4340742, 4340743, 4340744, 4340745, 4340746, 4340747 Original log message: Adding full bibliography for 4340739--4340747.cif. |
4340739.cif |
| 122032 | 2014-08-18 | cif/ Adding structures of 4340739, 4340740, 4340741, 4340742, 4340743, 4340744, 4340745, 4340746, 4340747 via cif-deposit CGI script. |
4340739.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.