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Information card for entry 2000135
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| Coordinates | 2000135.cif |
|---|
| Common name | catena-(dabconium tris(phosphato)-zinc) |
|---|---|
| Formula | C6 H19 N2 O12 P3 Zn |
| Calculated formula | C6 H19 N2 O12 P3 Zn |
| Title of publication | Synthesis and structure of Zn(H2PO4)(2)(HPO4).H2N2C6H12 |
| Authors of publication | Patarin, J.; Marler, B.; Huve, L. |
| Journal of publication | European Journal of Solid State and Inorganic Chemistry |
| Year of publication | 1994 |
| Journal volume | 31 |
| Journal issue | 10 |
| Pages of publication | 909 - 920 |
| a | 9.777 ± 0.002 Å |
| b | 10.64 ± 0.002 Å |
| c | 15.384 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1600.36 Å3 |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.06 |
| Weighted residual factors for significantly intense reflections | 0.06 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 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. |
2000135.cif |
| 134272 | 2015-03-23 | cif/2/00/ (antanas@echidna.ibt.lt) Changing '_atom_site_calc_flags' tag to '_atom_site_calc_flag' for CIF 2000135. |
2000135.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
2000135.cif |
| 89511 | 2013-11-05 | cif/2/00/01/ (saulius@koala.ibt.lt) Fixing entry 2000135.cif: Changing number of hydrogens attached to phosphate oxygens from "0" to "?", since we do not really know which site is protonated. |
2000135.cif |
| 89502 | 2013-11-01 | cif/2/00/01/ (saulius@kolibris) Updated bibliographic record in 2000135.cif. The journal CODEN code was looked up in the CASSI (Chemical Abstracts Service Source Index), http://cassi.cas.org/. The journal name and ISSN was checked at http://journalseek.net/cgi-bin/journalseek/journalsearch.cgi?field=issn&query=0992-4361. |
2000135.cif |
| 89501 | 2013-11-01 | cif/2/00/01/ (saulius@kolibris) Fixing the rest of the atomic composition in 2000135.cif: Adding the _atom_site_attached_hydrogens and the _atom_site_calc_flags data items. Using _atom_site_calc_flags to specify hudrogens attached to the dabconium moiety (14 hydrogen atoms), and also introducing a dummy site with the rest 5 H atoms; these 5 hydrogens are probably connected to the phosphates, but we do not know which, so I prefer to add a dummy site in order not to overinterpret the published data. With these additions, the computed summary formula is the same as declared by the authors (if the computing software correctly processes dummy sites and correctly counts all attached hydrogens). |
2000135.cif |
| 89500 | 2013-11-01 | cif/2/00/01/ (saulius@kolibris) Fixing 2000135.cif -- deleting two atoms: O10B* O -0.0364(5) 0.1450(4) -0.0652(3) Zn1B Zn 0.6017(1) 0.2354(1) 0.0930(1) These atoms seem to be symmetry-equivalent of their counterparts O10 and Zn1, and therefore should not be present in the asymmetric-unit representation. With this deletion, the heavy-atom summary formula coincides with the formula declared by the authors. |
2000135.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2000135.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. |
2000135.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 |
2000135.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/' |
2000135.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
2000135.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. |
2000135.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) |
2000135.cif |
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