Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7015542
Preview
| Coordinates | 7015542.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H50.5 I1.5 N8.5 Ni3 O11.5 |
|---|---|
| Calculated formula | C50 H44 I1.654 N8.68 Ni3 O12.36 |
| Title of publication | High-spin Ni(II) clusters: triangles and planar tetranuclear complexes. |
| Authors of publication | Katsenis, Athanassios D.; Kessler, Vadim G.; Papaefstathiou, Giannis S. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 17 |
| Pages of publication | 4590 - 4598 |
| a | 24.0128 ± 0.0012 Å |
| b | 15.698 ± 0.0007 Å |
| c | 15.7309 ± 0.0007 Å |
| α | 90° |
| β | 101.01 ± 0.002° |
| γ | 90° |
| Cell volume | 5820.7 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0991 |
| Residual factor for significantly intense reflections | 0.0778 |
| Weighted residual factors for significantly intense reflections | 0.2088 |
| Weighted residual factors for all reflections included in the refinement | 0.2183 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7015542.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 {}' |
7015542.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7015542.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7015542.cif |
| 21184 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7015539, 7015540, 7015541, 7015542, 7015543 via cif-deposit CGI script. |
7015542.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.