Information card for entry 2008030 2008029 << 2008030 >> 2008031
| Chemical name | 2,4-dibromo-6-chloroaniline |
| Formula | C6 H4 Br2 Cl N |
| Calculated formula | C6 H4 Br2 Cl N |
| Title of publication | 2,4,6-Halogeno-Aniline Derivatives |
| Authors of publication | Ferguson, George; Low, John N.; Penner, Glenn H.; Wardell, James L. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1998 |
| Journal volume | 54 |
| Journal issue | 12 |
| Pages of publication | 1974 - 1977 |
| a | 4.1787 ± 0.0005 Å |
| b | 13.245 ± 0.002 Å |
| c | 14.856 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 822.2 ± 0.2 Å3 |
| Cell temperature | 294 ± 1 K |
| Ambient diffraction temperature | 294 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.153 |
| Residual factor for significantly intense reflections | 0.063 |
| Weighted residual factors for all reflections included in the refinement | 0.142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.937 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MolybdenumKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
| 180759 (current) | 2016-04-02 | cif/2/00/ (antanas@echidna)Replacing _[local]_cod_* tags with their equivalents from the COD CIFdictionary in multiple entries in subrange 2/00/80. | 2008030.cif 2008030.hkl |
| 176759 | 2016-02-19 | cif/2/ ([email protected])Replacing _[local]_cod_* tags with their equivalents from the COD CIFdictionary in multiple entries in subrange 2/00. | 2008030.cif 2008030.hkl |
| 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 anincorrect value of the data item '_refine_ls_weighting_scheme'. Readthe log for more details.There were more than 18k CIF files with values to modify. Usually theseincorrect values include comment with formulas, but values of this dataitem 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 thescript. | 2008030.cif 2008030.hkl |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas)The 'cif_fix_values' program was applied to CIFs that have generated thevalidation messages containing tag '_exptl_crystal_density_meas'. 16946CIFs had a values that were perceived as 'not measured' and they werechanged to '?'. The total of 17089 CIFs was changed. Those that were notcorrected by 'cif_fix_values' were reformatted by the parser (e.g. a doitag 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 {}' | 2008030.cif 2008030.hkl |
| 91933 | 2013-12-28 | cif/ ([email protected])Adding DOIs that could be assigned unambiguously to the range 2x CIFs. | 2008030.cif 2008030.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2008030.cif 2008030.hkl |
| 32112 | 2012-02-03 | cif/: committing an update of 45+ thous files, with information appended from the originals. | 2008030.cif 2008030.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/Reorganising CIFs of the range 2* into the "prefix-directory" tree. | 2008030.cif 2008030.hkl |
| 26029 | 2011-09-17 | cif/2/Reverting changes of revision 25271:( cd cif/2/; svn merge -r25271:25270 . )The problem was that the reprocessed files from IUCr, although weremore complete, "resurrected" data errors that were corrected in theprevious recisions. The additional data that have been extractedduring the reprocessing will have to be merged without overwriting theexisting values in COD files, except some explicit and controlledcases (such as publication titles and chemical names). | 2008030.cif 2008030.hkl |
| 26025 | 2011-09-16 | hkl/2/Adding assigned Fobs files for the 1980-2010 IUCr data. | 2008030.cif 2008030.hkl |
| 25271 | 2011-09-10 | cif/2/Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs nowcontain more complete bibliography, substance names, correctly unfoldedtext fields (using the CIF line unfolding protocol), explicitely setcell angles, and _cod_data_source_block fields. | 2008030.cif |
| 966 | 2010-01-30 | cif/Adding _cod_database_code tags to all COD entries. Adding tagdescription to the cif_cod.dic dictionary so that COD entries can bevalidated. | 2008030.cif |
| 481 | 2008-11-20 | Changing volume number in numerous Acta Cryst. C published CIFs from'C[0-9]?[0-9]' into '[0-9]?[0-9]'. This makes the COD CIF collectionmore uniform, and also helps the deposition scripts to spot potentialduplicates more accurately.The command for this transformation was:for i in 2/*.cif; \do ( \ if grep -q '_journal_volume *C' $i && \ grep -q '_journal_name_full .*Acta *Cryst' $i; \ then \ echo === $i ===; \ perl -i -pe 's/_journal_volume *C/_journal_volume /' $i; \ perl -i -pe \ "s/_journal_name_full .*/_journal_name_full 'Acta Crystallographica Section C'/" $i ; \ fi \) done | 2008030.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all CODCIF files, for more convenient processing:In the cod/cif/ directory:ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' | 2008030.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy toall COD CIF files. | 2008030.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" forall CIF files in the cod/cif directory. | 2008030.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) | 2008030.cif |
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