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Information card for entry 4300031
Preview
| Coordinates | 4300031.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H12 Cl5 N4 Re |
|---|---|
| Calculated formula | C17 H12 Cl5 N4 Re |
| SMILES | [Re]1(Cl)(Cl)(Cl)([n]2c(N=[N]1c1ccc(Cl)cc1)cccc2)=Nc1ccc(Cl)cc1 |
| Title of publication | Chemistry of the Rhenium-Azopyridine Family: An Oxo Parent and Derivatives Thereof Including a Novel Oxo-Imido Dimer |
| Authors of publication | Sangeeta Banerjee; Sibaprasad Bhattacharyya; Bimal Kumar Dirghangi; Mahua Menon; Animesh Chakravorty |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2000 |
| Journal volume | 39 |
| Pages of publication | 6 - 13 |
| a | 9.683 ± 0.003 Å |
| b | 10.898 ± 0.003 Å |
| c | 11.522 ± 0.003 Å |
| α | 63.67 ± 0.02° |
| β | 71.24 ± 0.02° |
| γ | 86.79 ± 0.02° |
| Cell volume | 1026.4 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0441 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for all reflections | 0.0812 |
| Weighted residual factors for significantly intense reflections | 0.0765 |
| Goodness-of-fit parameter for all reflections | 1.043 |
| Goodness-of-fit parameter for significantly intense reflections | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4300031.cif |
| 134621 | 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. |
4300031.cif |
| 134573 | 2015-04-01 | cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values. |
4300031.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4300031.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4300031.cif |
| 19534 | 2011-05-17 | cif/4 Modifying files from Issue 1 of Inorg. Chem. 2000 SQL data also updated. |
4300031.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
4300031.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. |
4300031.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/' |
4300031.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4300031.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. |
4300031.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) |
4300031.cif |
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Users of the data should acknowledge the original authors of the
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