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Information card for entry 9009975
Preview
| Coordinates | 9009975.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | AMCSD: 0015361, 0015362 |
| Mineral name | Carpathit |
|---|---|
| Formula | C24 H12 |
| Calculated formula | C24 H12 |
| Title of publication | The crystal and molecular structure of coronene Locality: synthetic |
| Authors of publication | Fawcett J K; Trotter J |
| Journal of publication | Proceedings of the Royal Society of London A |
| Year of publication | 1966 |
| Journal volume | 289 |
| Pages of publication | 366 - 376 |
| a | 16.11 Å |
| b | 4.7 Å |
| c | 10.1 Å |
| α | 90° |
| β | 110.9° |
| γ | 90° |
| Cell volume | 714.425 Å3 |
| Number of distinct elements | 2 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 293656 (current) | 2024-08-03 | Correcting the AMCSD database code data name in range 9: find -name '*.cif' | xargs -i sh -xc 'perl -i -pe "s/^_amcsd_database_code/_database_code_amcsd/" {}' cif/ (saulius@starta) |
9009975.cif |
| 291735 | 2024-05-06 | Inserting Z values into entries in the 9 range that miss it. |
9009975.cif |
| 287548 | 2023-11-11 | cod/ (saulius@tasmanijos-velnias) Automatically adding AMCSD codes and alternative mineral names to 162 COD entries: 565 tail -n +3 outputs/amcsd-cod-exact-new-matches.tsv | awk '$NF !~ /,/ {print $3, $4}' | tr ',' ' ' | xargs -i bash -c 'ID1=$(awk "{print \$1}" <<< "{}"); ID2=$(awk "{print \$2}" <<< "{}"); CODID=$(awk "{print \$3}" <<< "{}"); source functions.sh; echo -e "_amcsd_database_code $ID1"; M1=$(cifvalues --no-dataname --tag _chemical_name_mineral $(amcsd2file $ID1)); M2=$(cifvalues --no-dataname --tag _chemical_name_mineral $(amcsd2file $ID2)); set -x; (if grep -q _cod_related_entry $(codid2file $CODID); then N=$(tail -n 1 $(codid2file $CODID) | awk "{print \$1}"); else N=0; echo -e "loop_\n_cod_related_entry_id\n_cod_related_entry_database\n_cod_related_entry_code"; fi; echo -e "$(expr $N + 1) AMCSD $ID1\n$(expr $N + 2) AMCSD $ID2"; echo -e "loop_\n_[local]_alternative_name_id\n_[local]_alternative_name_type\n_[local]_alternative_name_source\n_[local]_alternative_name_source_id\n_[local]_alternative_name_value\n1 mineral AMCSD $ID1 \"$M1\"\n2 mineral AMCSD $ID2 \"$M2\""; echo "_amcsd_database_code $ID1") | tee -a $(codid2file $CODID)'; The command was performed in the working copy: Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/correspondence-AMCSD-COD Relative URL: ^/archives/2021/correspondence-AMCSD-COD Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7437 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 7436 Last Changed Date: 2023-11-11 09:56:27 +0200 (Sat, 11 Nov 2023) |
9009975.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
9009975.cif |
| 120115 | 2014-07-12 | Adding DOIs to range 9 structures. | 9009975.cif |
| 77586 | 2013-03-28 | cod/cif/ (saulius@koala.ibt.lt) Merging mineral data updates (_chemical_name_mineral, _chemical_name_common, structural formulae) sent to me by T.D. in his e-mail. The merge was done by the command: for i in split/*.cif do ( B=$(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) |
9009975.cif |
| 35913 | 2012-02-28 | cif/9/ Reorganising range 9 into a prefix-directory tree. Range 9 is the last range to be reorganised. |
9009975.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. |
9009975.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. |
9009975.cif |
| 255 | 2008-03-10 | Redepositing all AMCSD (9*series) COD CIF files. This redeposition regenerates AMCSD (9* series) files, 10011 entries total, from the original source CIF file cifdata.cif found on the CD received from Armel. Most importantly, the truncated formulas seem to be corrected. The files are not folded, i.e. they have lines longer than 80 characters (conforming CIF 1.1 specification, but not CIF 1.0 specification), and are otherwise syntactically correct. Some missing coordinates were fixed manually, restoring them from the AMCSD site, and non-ASCII symbols were fixed automatically during filtering. After the redeposition, the cifs-with-errors.lst was regenerated using the following command: find -name \*.cif \ | xargs -n1 -iI sh -c 'vcif -l 2048 I || echo I' \ | grep -vE 'CIF|ERR' \ | sort > cifs-with-errors.lst & |
9009975.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/' |
9009975.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
9009975.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. |
9009975.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) |
9009975.cif |
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Users of the data should acknowledge the original authors of the
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