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Information card for entry 2100823
Preview
| Coordinates | 2100823.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C30 H26 Cl12 Cu2 N4 O10 |
|---|---|
| Calculated formula | C30 Cl12 Cu2 N4 O10 |
| Title of publication | Magneto-structural corrections of dimeric copper(II) trichloroacetates |
| Authors of publication | Uekusa, H.; Ohba, S.; Tokii, T.; Muto, Y.; Kato, M.; Husebye, S.; Steward, O. W.; Chang, S.-C.; Rose, J. P.; Pletcher, J. F.; Suzuki, I. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1992 |
| Journal volume | 48 |
| Journal issue | 5 |
| Pages of publication | 650 - 667 |
| a | 15.731 ± 0.002 Å |
| b | 15.731 ± 0.002 Å |
| c | 19.115 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4730.3 ± 1.1 Å3 |
| Number of distinct elements | 6 |
| Space group number | 138 |
| Hermann-Mauguin space group symbol | P 42/n c m :2 |
| Hall space group symbol | -P 4ac 2ac |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 208430 (current) | 2018-06-16 | cif/2/10/08/ Correcting the value of the _geom_angle_atom_site_label_2 data item in entry 2100823 by changing it from 'cu' to 'Cu'. |
2100823.cif |
| 208414 | 2018-06-15 | cif/2/10/08/ Correcting the trichloromethyl group disorder markup in entry 2100823. |
2100823.cif |
| 208412 | 2018-06-15 | cif/2/10/08/ Updating space group information and adding the symmetry operation list in entry 2100823. |
2100823.cif |
| 208411 | 2018-06-15 | cif/2/10/08/ Marking atom disorder sites in entry 2100823 after consulting the original publication. Marking atoms 'N(9)', 'O(10)', 'C(8)', 'C(14)' as being disordered around a special position with the occupancy of 0.5. Marking the disorder of trichloromethyl groups. |
2100823.cif |
| 208409 | 2018-06-15 | cif/2/10/08/ Correcting the coordinates of the 'C(16)' and 'C(17)' atoms in entry 2100823 after consulting the original publication. |
2100823.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2100823.cif |
| 80864 | 2013-04-09 | cif/2/10/ (antanas@lokys) 2100822.cif: Fixed a typo in _atom_site_fract_x value of atom with label 'C(15)'. Also fixed _atom_site_fract_x value of atom with label 'C(14)'. 2100823.cif: Changed the value of _atom_site_fract_y from 'x' to the value of _atom_site_fract_y for atom with label 'Cu'. For all the changes the original paper with doi 10.1107/S0108768192002908 was consulted. |
2100823.cif |
| 32112 | 2012-02-03 | cif/: committing an update of 45+ thous files, with information appended from the originals. | 2100823.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2100823.cif |
| 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 were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names). |
2100823.cif |
| 25271 | 2011-09-10 | cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields. |
2100823.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. |
2100823.cif |
| 858 | 2009-11-18 | cod/cif/ Changing all _chemical_formula_sum values, were necessary, to conform IUCr recommended syntax and sorting order. After this operation, it will be easier to search for structures using the _chemical_formula_sum values. Only those files and thos lines that really needed to be changed were changed; otehrwise the CIFs were not reformatted. The procedure was as follows: first, all files were passed through a 'cif_filter --parse-formula-sum' command, and the lines containing _cif_formula_sum matching tags were extracted. The extracted tags were "spliced" into the CIF files using the ./bin/{un,}grepciftag commands and awk to filter out old tags and add new tags in their place; the replacement was only done if the new tags contained "_cod_" tags ('grep -q _cod_ tmp-$$'), indicating that cif_filter has altered the formula, or the original file did not contain the _chemical_formula_sum tag ('! grep -q _chemical_formula_sum X'), indicating that cif_filter has guessed the chemical_formula_sum from the file (which should not have happened, actually). If the file was different, disregarding spaces, from the original one ('if ! diff -wb X tmp2-$$'), the original was replaced by the new file, to be committed to the repository. The full command for this step was: ( \ set -x; \ find ? -name \*.cif \ | xargs -n1 -iX \ sh -c 'cif_filter --parse-formula-sum X \ | ./bin/grepciftag _chemical_formula_sum > tmp-$$; \ if grep -q _cod_ tmp-$$ || ! grep -q _chemical_formula_sum X; \ then \ awk "/^#/,/_chemical_formula_sum/{print} /_chemical_formula_sum/{exit}" X \ | ./bin/ungrepciftag _chemical_formula_sum > tmp2-$$; \ cat tmp-$$ >> tmp2-$$; \ awk "/_chemical_formula_sum/,/\$eof/" X \ | ./bin/ungrepciftag _chemical_formula_sum >> tmp2-$$; \ if ! diff -wb X tmp2-$$; \ then \ mv -fv tmp2-$$ X; \ fi; \ fi; \ rm -f tmp-$$ tmp2-$$' \ ) >& sort-chemical-formulae-2009.11.16.log Next, the files were searched that differ from their originals only by the order of CIF tags: svn st \ | awk '/^M/{print $NF}' \ | sort | xargs -n1 -iX \ bash -c 'if diff -q <(svn cat X|sort) <(sort X) >& /dev/null; \ then echo X; \ fi' \ >& only-reordered.lst These files, after manual inspection ('cat only-reordered.lst | xargs svn diff | less'), were reverted to the originals: cat only-reordered.lst | xargs svn revert Finally, a syntax check was performed using 'vcif': svn st | awk '/^M/{print $NF}' \ | sort | xargs -n1 -iX \ sh -c 'echo -n X"\r"; vcif -l 2048 X || { echo == X == ; echo X >&2; }' \ 2> vcif-check-2009.11.18.err A check on the whole COD archive showed the same files as recorded in vcif-check-2009.11.18.err: find ? -name \*.cif \ | sort \ | xargs -n1 -iX \ sh -c 'echo -n X"\r"; \ vcif -l 2048 X || { echo == X == ; echo X >&2; }' \ 2> vcif-all-check-`-date`.err diff vcif-check-2009.11.18.err vcif-all-check-2009.11.18.err Since no differences were detected in between vcif-check-2009.11.18.err and vcif-all-check-2009.11.18.err, the latter was deleted and is not committed. The check reveled two broken files, 2/2000267.cif and 2/2001000.cif; these were corrected manually. Afther this, one more 'vcif' check showed no syntax errors, and the changes are committed into the COD repository. 19798 files have modifications in this commit, according to svn st | grep '^M' | wc -l |
2100823.cif |
| 340 | 2008-04-05 | Fixing CIF files headers in the CIF files from the Acta-Cryst-B/ retrospecive deposition. |
2100823.cif |
| 326 | 2008-04-03 | Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site. |
2100823.cif |
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