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Information card for entry 1000002
Preview
| Coordinates | 1000002.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Deuterated acid strontium oxalate |
|---|---|
| Formula | C3 D3 O7 Sr |
| Calculated formula | C3 D3 O7 Sr |
| Title of publication | Structure determination and refinement of acid strontium oxalate from X-ray and neutron powder diffraction |
| Authors of publication | Vanhoyland, G.; Bourée, F.; Van Bael, M. K.; Mullens, J.; Van Poucke, L. C. |
| Journal of publication | Journal of Solid State Chemistry |
| Year of publication | 2001 |
| Journal volume | 157 |
| Journal issue | 2 |
| Pages of publication | 283 - 288 |
| a | 6.341 ± 0.001 Å |
| b | 16.88 ± 0.002 Å |
| c | 5.7798 ± 0.0008 Å |
| α | 90° |
| β | 97.6 ± 0.01° |
| γ | 90° |
| Cell volume | 613.2 ± 0.8 Å3 |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 191935 (current) | 2017-02-09 | cif/1/00/ (antanas@echidna.ibt.lt) Changing the _atom_site_occupancy data item value from '?' to '1' for all fully occupied atom sites in entries 1000002, 1000003. |
1000002.cif |
| 176429 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
1000002.cif |
| 135109 | 2015-04-07 | cif/1/00/ (antanas@echidna.ibt.lt) Updating bibliography for CIF 1000002. |
1000002.cif |
| 85286 | 2013-05-06 | Fixed additional structures by Luca | 1000002.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1000002.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. |
1000002.cif |
| 900 | 2009-11-21 | cif/ Renaming data blocks of all COD CIFs so that they have COD number (taken from the COD file name) as their datablock number: find ? -name \*.cif \ | xargs \ perl \ -MFile::Basename \ -i \ -lpe 's/^data_([^\s]*)/"data_".basename($ARGV, ".cif")/e' After this change, 'cif2cod' will give correct keys in the generated table. Also, data block names are guaranteed to be distinct, so any subset of COD CIFs can be concatenated into one file without introducing ambiguity. |
1000002.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 |
1000002.cif |
| 652 | 2009-04-19 | Fixing invalid atom names in 1000002.cif, as mentioned in the COD_InvalidCIFS.txt file. |
1000002.cif |
| 611 | 2009-04-13 | Fixing author name syntax in the 1/1000002.cif CIF. |
1000002.cif |
| 172 | 2008-02-24 | 26 files corrected. |
1000002.cif |
| 23 | 2008-01-27 | Removed characters with the high-bit set from all COD CIF files, using the following commands: ff \*.cif \ | xargs -n1 perl -ne 'print $ARGV,"\n" and last if /[\177-\377]/' \ | tee have-high-bit-chars.lst cat have-high-bit-chars.lst \ | xargs -t -n1 -iI sh -c 'iconv -f latin1 I \ | utf8-to-cif \ | perl -pe "s/€/\\\\/g" \ | fold -w 79 -s > I.tmp; mv I.tmp I' Afterwards, some file were corrected manually, to remove one remaining \177 character, and to fix single-quoted lines that became too long and were folded. |
1000002.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/' |
1000002.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
1000002.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. |
1000002.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) |
1000002.cif |
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