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Information card for entry 9012563
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| Coordinates | 9012563.cif |
|---|---|
| External links | AMCSD |
| Mineral name | Munirite |
|---|---|
| Formula | H3.78 Na O4.89 V |
| Calculated formula | H2.89 Na O4.89 V |
| Title of publication | The crystal structure of NaVO3*1.89H2O Note: one of the H atoms could not be found |
| Authors of publication | Bjornberg, A.; Hedman, B. |
| Journal of publication | Acta Chemica Scandinavica A |
| Year of publication | 1977 |
| Journal volume | 31 |
| Pages of publication | 579 - 584 |
| a | 16.756 Å |
| b | 3.6391 Å |
| c | 8.023 Å |
| α | 90° |
| β | 111.18° |
| γ | 90° |
| Cell volume | 456.17 Å3 |
| Number of distinct elements | 4 |
| 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 |
|---|---|---|---|
| 293658 (current) | 2024-08-03 | Fixing aniso label mismatch for those entries were the correspondence could be derived automatically: ( set -x; directory-metadata; cat ~/AMCSD-wrong-aniso-labels.lst.history; head ~/AMCSD-wrong-aniso-labels.lst; awk '{print $2}' ~/AMCSD-wrong-aniso-labels.lst | sort -u | xargs -i sh -c 'PERL5LIB=$(pwd)/src/lib/perl5:$PERL5LIB ./scripts/cif_fix_AMCSD_aniso_labels {} | cif_filter --add-cif-header {} | sponge {}'; date ) &> ~/cod_cif_fix_AMCSD_aniso_labels_range_9.log & The AMCSD-wrong-aniso-labels.lst was obtained from the output of the 'cif_validate' with the recent core and cod dictionaries. The 'cif_fix_AMCSD_aniso_labels' script is used from the following branch: Path: scripts/cif_fix_AMCSD_aniso_labels Name: cif_fix_AMCSD_aniso_labels Working Copy Root Path: /home/saulius/src/cod-tools URL: svn://cod.ibt.lt/cif-tools/branches/experiment/saulius-AMCSD-fix-aniso-labels/scripts/cif_fix_AMCSD_aniso_labels Relative URL: ^/branches/experiment/saulius-AMCSD-fix-aniso-labels/scripts/cif_fix_AMCSD_aniso_labels Repository Root: svn://cod.ibt.lt/cif-tools Repository UUID: 04be6746-3802-0410-999d-98508da1e98c Revision: 10202 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 10200 Last Changed Date: 2024-08-01 17:09:44 +0300 (Thu, 01 Aug 2024) Text Last Updated: 2024-08-01 17:09:45 +0300 (Thu, 01 Aug 2024) Checksum: 566cd4f94115722d7e3512e0321a042cf7e65ab7 cif/ (saulius@tasmanijos-velnias) |
9012563.cif |
| 284046 | 2023-05-28 | cif/9/ (saulius@tasmanijos-velnias) Commiting those range 9 files with previously unidentified atoms (like 'Wat' or 'Ob') for which declared and calculated formulae differ at most in the number of hydrogen atoms. |
9012563.cif |
| 282068 | 2023-03-26 | cod/ (saulius@tasmanijos-velnias) Adding the '_cod_related_entry_...' loop to those COD AMCSD entries that lacked it, and adding the related AMCSD database ID to this loop. |
9012563.cif |
| 282053 | 2023-03-24 | cod/ (saulius@tasmanijos-velnias) Updating the existing COD records from the recent AMCSD downloads: - Adding AMCSD IDs to those COD records that exacly matched the AMCSD structures (comparing unit cells, space groups, coordinates and measurement conditions) but did not yet have the AMCSD ID; - Adding new mineral names, compound sources, measurement conditions (when those were missing) and other informations from the AMCSD CIFs. |
9012563.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. |
9012563.cif |
| 85285 | 2013-05-05 | cod/ (saulius@koala.ibt.lt) Removing outdated _amcsd_database_code data items from all series 9 CIFs. |
9012563.cif |
| 35913 | 2012-02-28 | cif/9/ Reorganising range 9 into a prefix-directory tree. Range 9 is the last range to be reorganised. |
9012563.cif |
| 1210 | 2010-06-10 | cif/9/ Updating 13213 AMCSD CIFs, taking new data from the AMCSD database and adding the assigned AMCSD numbers. |
9012563.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/. |
9012563.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. |
9012563.cif |
| 903 | 2009-11-23 | cif/ Setting svn:keywords property on those CIFs that did not have them. |
9012563.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. |
9012563.cif |
| 649 | 2009-04-18 | Depositing new CIFs from AMCSD-resynchronisation-2009.03.27/. |
9012563.cif |
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Users of the data should acknowledge the original authors of the
structural data.