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Information card for entry 9011443
Preview
| Coordinates | 9011443.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | AMCSD |
| Common name | methylammonium aluminium alum |
|---|---|
| Formula | C H30 Al N O20 S2 |
| Calculated formula | C H30 Al N O20 S2 |
| Title of publication | X-ray and neutron diffraction study of alums II. The crystal structure of methylammonium aluminium alum III. The crystal structure of ammonium aluminium alum Sample: X-ray data |
| Authors of publication | Abdeen, A. M.; Will, G.; Schaefer, W.; Kirfel, A.; Bargouth, M. O.; Recker, K.; Weiss, A. |
| Journal of publication | Zeitschrift fur Kristallographie |
| Year of publication | 1981 |
| Journal volume | 157 |
| Journal issue | 3-4 |
| Pages of publication | 147 - 166 |
| a | 12.322 Å |
| b | 12.322 Å |
| c | 12.322 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1870.87 Å3 |
| Number of distinct elements | 6 |
| Space group number | 205 |
| Hermann-Mauguin space group symbol | P a -3 |
| Hall space group symbol | -P 2ac 2ab 3 |
| Diffraction radiation probe | x-ray |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282478 (current) | 2023-04-06 | cif/ Marked entries as being related to AMCSD using the COD_RELATED_ENTRY loop. |
9011443.cif |
| 190547 | 2017-01-15 | cif/9/ (antanas@kurmis) Marking entry 9014484 as a duplicate of entry 9011443. |
9011443.cif |
| 190546 | 2017-01-15 | cif/9/ (antanas@kurmis) Correcting the _chemical_formula_sum data item values in entries 9011443, 9011444, 9014484 after consulting the original publication. |
9011443.cif |
| 190545 | 2017-01-15 | cif/9/ (antanas@kurmis) Marking attached hydrogen atoms in entries 9011443, 9011444, 9014484. |
9011443.cif |
| 190544 | 2017-01-15 | cif/9/ (antanas@kurmis) Changing the _chemical_formula_sum data item value from 'C Al N O20 S2' to 'C H24 Al N O20 S2' in entry 9011443. |
9011443.cif |
| 190537 | 2017-01-15 | cif/9/ (antanas@kurmis) Updating bibliography in entries 9008299, 9011442, 9011443, 9011444, 9014484, 9015540. |
9011443.cif |
| 176465 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 9. |
9011443.cif |
| 85285 | 2013-05-05 | cod/ (saulius@koala.ibt.lt) Removing outdated _amcsd_database_code data items from all series 9 CIFs. |
9011443.cif |
| 53604 | 2012-04-20 | cif/9/: Adding atom types, fixing chemical formulae, adding the Z value, removing th emineral name (adding common name instead), and removing incorrect density values from 9011442.cif and 9011443.cif. |
9011443.cif |
| 35913 | 2012-02-28 | cif/9/ Reorganising range 9 into a prefix-directory tree. Range 9 is the last range to be reorganised. |
9011443.cif |
| 1210 | 2010-06-10 | cif/9/ Updating 13213 AMCSD CIFs, taking new data from the AMCSD database and adding the assigned AMCSD numbers. |
9011443.cif |
| 1071 | 2010-04-10 | cif/9/ Updating COD entries from AMCSD, processed in the AMCSD-resynchronisation-2009.06.24/ directory. Entries are updated if they could be unambiguously mapped to a unique COD number by automatic search scripts in AMCSD-resynchronisation-2009.06.24/. |
9011443.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. |
9011443.cif |
| 903 | 2009-11-23 | cif/ Setting svn:keywords property on those CIFs that did not have them. |
9011443.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 |
9011443.cif |
| 649 | 2009-04-18 | Depositing new CIFs from AMCSD-resynchronisation-2009.03.27/. |
9011443.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.