Crystallography Open Database

Information card for entry 1100059

Preview

Coordinates	1100059.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cu5 Zn8
Calculated formula	Cu5 Zn8
Title of publication	New refinements of the γ brass type structures Cu~5~Zn~8~, Cu~5~Cd~8~ and Fe~3~Zn~10~
Authors of publication	Brandon, J. K.; Brizard, R. Y.; Chieh, P. C.; McMillan, R. K.; Pearson, W. B.
Journal of publication	Acta Crystallographica Section B
Year of publication	1974
Journal volume	30
Journal issue	6
Pages of publication	1412 - 1417
a	8.878 Å
b	8.878 Å
c	8.878 Å
α	90°
β	90°
γ	90°
Cell volume	699.75 Å³
Number of distinct elements	2
Space group number	217
Hermann-Mauguin space group symbol	I -4 3 m
Hall space group symbol	I -4 2 3
Duplicate of	1100057
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287519 (current)	2023-11-10	cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv 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/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46	1100059.cif
209452	2018-08-07	cif/1/10/00/ Replacing the _atom_type_symbol data name with the _atom_site_type_symbol data name in the ATOM_SITE loop in entries 1100048, 1100049, 1100050, 1100057, 1100058, 1100059.	1100059.cif
174959	2016-01-24	cif/1/10/ (antanas@kurmis) Updating bibliography for entries 1100050, 1100051, 1100057, 1100059.	1100059.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	1100059.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1100059.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1100059.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.	1100059.cif
900	2009-11-21	cif/ Renaming data blocks of all COD CIFs so that they have COD number (taken from the COD file name) as their datablock number: find ? -name \.cif \ \| xargs \ perl \ -MFile::Basename \ -i \ -lpe 's/^data_([^\s])/"data_".basename($ARGV, ".cif")/e' After this change, 'cif2cod' will give correct keys in the generated table. Also, data block names are guaranteed to be distinct, so any subset of COD CIFs can be concatenated into one file without introducing ambiguity.	1100059.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.	1100059.cif
177	2008-02-25	14 files corrected.	1100059.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/'	1100059.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1100059.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.	1100059.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)	1100059.cif