Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4300174
Preview
| Coordinates | 4300174.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C41 H34 Cl8 Cr3 Fe N12 |
|---|---|
| Calculated formula | C41 H34 Cl8 Cr3 Fe N12 |
| SMILES | [Cr]1234([Cr]5678[Cr](Cl)([n]9c(N5c5[n]1cccc5)cccc9)([n]1c(N6c5[n]2cccc5)cccc1)([n]1c(N7c2[n]3cccc2)cccc1)[n]1c(N8c2[n]4cccc2)cccc1)Cl.[Fe](Cl)(Cl)(Cl)[Cl-].C(Cl)Cl |
| Title of publication | Linear Trichromium Complexes with Direct Cr to Cr Contacts. 2. Compounds with Cr3(dipyridylamide)43+ Cores |
| Authors of publication | Rodolphe Clérac; F. Albert Cotton; Lee M. Daniels; Kim R. Dunbar; Carlos A. Murillo; Isabel Pascual |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2000 |
| Journal volume | 39 |
| Pages of publication | 752 - 756 |
| a | 11.67 ± 0.005 Å |
| b | 28.398 ± 0.004 Å |
| c | 15.031 ± 0.011 Å |
| α | 90° |
| β | 104.514 ± 0.011° |
| γ | 90° |
| Cell volume | 4822 ± 4 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0455 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for all reflections | 0.1012 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Goodness-of-fit parameter for all reflections | 1.084 |
| Goodness-of-fit parameter for significantly intense reflections | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 134621 (current) | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
4300174.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 {}' |
4300174.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4300174.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4300174.cif |
| 19561 | 2011-05-20 | cif/4 Updated CIFs and mysql data for Issue 5 of Inorg. Chem. 2000 files |
4300174.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4300174.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
4300174.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
4300174.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4300174.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
4300174.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
4300174.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.