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Information card for entry 1100107
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| Coordinates | 1100107.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | AMCSD |
| Common name | AlPO~4~-15 |
|---|---|
| Mineral name | AlPO4-15 |
| Formula | Al2 H9 N O11 P2 |
| Calculated formula | Al2 H9 N O11 P2 |
| Title of publication | Characterization of intra-framework and guest/host interactions in the AlPO~4~-15 molecular sieve by charge-density analysis |
| Authors of publication | Aubert, Emmanuel; Porcher, Florence; Souhassou, Mohamed; Lecomte, Claude |
| Journal of publication | Acta Crystallographica, Section B: Structural Science |
| Year of publication | 2003 |
| Journal volume | 59 |
| Journal issue | 6 |
| Pages of publication | 687 - 700 |
| a | 9.556 ± 0.001 Å |
| b | 9.563 ± 0.001 Å |
| c | 9.615 ± 0.001 Å |
| α | 90° |
| β | 103.58 ± 0.01° |
| γ | 90° |
| Cell volume | 854.1 ± 0.2 Å3 |
| Cell temperature | 115 ± 1 K |
| Ambient diffraction temperature | 115 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0102 |
| Residual factor for significantly intense reflections | 0.0102 |
| Weighted residual factors for all reflections | 0.0066 |
| Weighted residual factors for all reflections included in the refinement | 0.0066 |
| Goodness-of-fit parameter for all reflections | 1.652 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.652 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 2104014 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201917 (current) | 2017-10-11 | cif/ Marking entries 1100107, 2104014 and 9007702 as being relatd to AMCSD entry 0009930. |
1100107.cif |
| 201915 | 2017-10-11 | cif/ (antanas@kurmis) Updating the contents of entry 1100107 and marking it as a duplicate of entry 2104014. |
1100107.cif |
| 201914 | 2017-10-11 | cif/ (antanas@kurmis) Updating bibliography in entries 1100107, 2104014, 9007702. |
1100107.cif |
| 77586 | 2013-03-28 | cod/cif/ (saulius@koala.ibt.lt) Merging mineral data updates (_chemical_name_mineral, _chemical_name_common, structural formulae) sent to me by T.D. in his e-mail. The merge was done by the command: for i in split/*.cif do ( B=$(basename $i); C=$(echo $B|awk '{print "/home/saulius/struct/cod/cif/"substr($0,1,1)"/"substr($0,2,2)"/"substr($0,4,2)"/"$0}'); ( set -x; cif_merge --over \ _chemical_name_mineral,_chemical_name_structure_type,_chemical_name_common,_chemical_name_systematic,_chemical_formula_structural,_chemical_formula_sum \ $C $i ) \ | cif_filter --add-cif-header $C \ | sponge $C ) done in the working copy of the following repository: URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/contributions Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2625 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2625 Last Changed Date: 2013-03-28 15:13:00 +0200 (Thu, 28 Mar 2013) |
1100107.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1100107.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. |
1100107.cif |
| 846 | 2009-11-14 | cif/ Fixing _journal_volume values that had series letters prepended to them. Now the series letters are appended to the _journal_name_full, if needed, and the _journal_volume is purely numeric. To mimimise textual changes to CIFs this was done in several stages. First of all, a list of _journal_volume was compiled from the COD CIF collection: bash -xc 'find ? -name \*.cif \ | xargs cif_values \ --file \ --tag _journal_volume' \ >& cod-journal-volumes-`-date`.log & giving us a cod-journal-volumes-2009.11.13.log file (committed for reference as well). Then a list of volume names with letters was extracted and most of them transformed automatically into a correct form: awk '$3~/^[A-Z][0-9]/' cod-journal-volumes-2009.11.13.log \ | awk '{print $1}' \ | xargs -n1 -iI \ bash -c 'echo === I ===;\ awk "/^#/,/^data_/{print}/^data_/{exit}" I > tmp-$$; \ cif_adjust_journal_name_volume I \ | grep -E "_journal_name_full|_journal_volume" >> tmp-$$; \ awk "/^data_/,/\$eof/" I \ | grep -vE "^(data_|_journal_name_full|_journal_volume)" >> tmp-$$;\ mv -v tmp-$$ I' Note that this procedure assumes that all tags are at the beginning of the line, each value follows its tag on the same line, and there is only one tag per line. This procedure is not suitable for general CIFs, but fortunately, only very few CIFs in COD do not conform these rules. After the automatic conversion, a syntax check was run: svn st ? \ | awk '{print $NF}' \ | xargs -n1 -iI sh -c 'echo -n I"\r"; vcif -l 2048 I || echo "!!! I !!!\n"' Entries that were found to have errors (very few, less than 10) were reverted and fixed manually. The entries that had letters embedded into them were grepped separately: awk '$3~/[A-Z][0-9]/' cod-journal-volumes-2009.11.13.log \ | awk '$3~/^[^A-Z]/' and fixed manually. After all fixes, the previous 'vcif' test was rerun, yielding no syntax errors, and in addition a 'cif_filter' roundtrip test was run: svn st ? \ | awk '{print $NF}' \ | xargs -n1 -iI \ bash -c ' \ echo -en I "\r"; \ diff \ <(cif_filter I >& /dev/null) \ <(cif_filter I | cif_filter >& /dev/null) \ || echo "!!! I !!!\n"' This last test discovered one misspelled '_journal_yrae' tag in the 2/2003193.cif entry that was fixed by hand. |
1100107.cif |
| 618 | 2009-04-13 | Changing tag _chemical_name into _chemical_name_mineral in 11 series 1* CIFs. |
1100107.cif |
| 617 | 2009-04-13 | Changing tag _atom_site_Uiso_or_equiv into _atom_site_U_iso_or_equiv, to match standard CIF dictionaries in all COD files. 11 files (10 in series 1 *and one in series 7*) are affected by the change. |
1100107.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/' |
1100107.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
1100107.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. |
1100107.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) |
1100107.cif |
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Users of the data should acknowledge the original authors of the
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