Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4318784
Preview
| Coordinates | 4318784.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C87.5 H158 N48 Ni9 O39.5 W6 |
|---|---|
| Calculated formula | C85.5 H80 N48 Ni9 O37.5 W6 |
| Title of publication | High-Spin Molecules: Synthesis, X-ray Characterization, and Magnetic Behavior of Two New Cyano-Bridged NiII9MoV6 and NiII9WV6 Clusters with a S = 12 Ground State |
| Authors of publication | Federica Bonadio; Mathias Gross; Helen Stoeckli-Evans; Silvio Decurtins |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 5891 - 5896 |
| a | 28.5278 ± 0.0016 Å |
| b | 19.2008 ± 0.0018 Å |
| c | 32.4072 ± 0.0017 Å |
| α | 90° |
| β | 113.727 ± 0.006° |
| γ | 90° |
| Cell volume | 16251 ± 2 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0623 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0991 |
| Weighted residual factors for all reflections included in the refinement | 0.1057 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.909 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4318784.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 {}' |
4318784.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4318784.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4318784.cif |
| 15508 | 2011-03-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4318784 via cif-deposit CGI script. |
4318784.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.