Crystallography Open Database

Information card for entry 1100049

Preview

Coordinates	1100049.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Al8 Cr5
Calculated formula	Al8 Cr5
Title of publication	The Crystal Structures of Cr~2~Al and Cr~2~Al~8~
Authors of publication	A. J. Bradley; S. S. Lu
Journal of publication	Z. Kristallogr. A
Year of publication	1937
Journal volume	96
Journal issue	1
Pages of publication	20 - 37
a	7.805 Å
b	7.805 Å
c	7.805 Å
α	109.127°
β	109.127°
γ	109.127°
Cell volume	370.6 Å³
Number of distinct elements	2
Space group number	160
Hermann-Mauguin space group symbol	R 3 m :R
Hall space group symbol	P 3* -2
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
209452 (current)	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.	1100049.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1100049.cif
111489	2014-04-23	cif/1/10/ (saulius@koala.ibt.lt) Adding journal issue to 00/1100049.cif from http://www.degruyter.com/view/j/zkri.1937.96.issue-1/zkri.1937.96.1.20/zkri.1937.96.1.20.xml (http://dx.doi.org/10.1524/zkri.1937.96.1.20).	1100049.cif
111488	2014-04-23	cif/1/10/00/ (saulius@koala.ibt.lt) 1100049.cif: Publication title and DOI restored from http://www.wuli.ac.cn/fileup/PDF/20051011.pdf and http://dx.doi.org/10.1524/zkri.1937.96.1.20 .	1100049.cif
100396	2014-02-05	cif/1/10/00/ Adding _journal_page_last to structure 1100049.	1100049.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1100049.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.	1100049.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.	1100049.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	1100049.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.	1100049.cif
720	2009-05-13	cod/cif/: Adding loop_ token in front of the _publ_author_name tag in all COD entries where _publ_author_name was not in a loop (this tag is loop-mandatory).	1100049.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/'	1100049.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1100049.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.	1100049.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)	1100049.cif