Crystallography Open Database

Information card for entry 8100668

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Coordinates	8100668.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Al B H K O9 P2
Calculated formula	Al B K O9 P2
Title of publication	Crystal structure of potassium aluminum catena-(monohydrogenmonoborate)- bis(monophosphate), KAl[BP~2~O~8~(OH)]
Authors of publication	Kniep, Rüdiger; Koch, Dunja; Hartmann, Thomas
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2002
Journal volume	217
Journal issue	2
Pages of publication	186 - 186
a	9.255 ± 0.004 Å
b	8.19 ± 0.001 Å
c	9.323 ± 0.001 Å
α	90°
β	102.89 ± 0.03°
γ	90°
Cell volume	689.54 ± 0.06 Å³
Cell temperature	293 K
Ambient diffraction temperature	295 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor R(I) for significantly intense reflections	0.0593
Method of determination	powder diffraction
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277875 (current)	2022-09-15	cif/ Added space group information derived from the space group operation list using the 'cif_filter' program.	8100668.cif
277874	2022-09-15	cif/8/10/06/ Reordered data items using the 'cif_filter' program to ensure that future changes to the file result in a minimal number of modified lines.	8100668.cif
207345	2018-04-16	Fixing commenter's name.	8100668.cif
207344	2018-04-16	cif/8/10/06/ (saulius@koala.ibt.lt) Replacing the last symmetry operator: Index: /home/saulius/struct/cod/cif/8/10/06/8100668.cif =================================================================== --- /home/saulius/struct/cod/cif/8/10/06/8100668.cif (revision 207343) +++ /home/saulius/struct/cod/cif/8/10/06/8100668.cif (working copy) @@ -59,7 +59,7 @@ 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' -'x, -y+1/2, -z+1/2' +'x, -y+1/2, z+1/2' loop_ _atom_site_label _atom_site_fract_x based on the following evidence: -- the original paper (https://doi.org/10.1524/ncrs.2002.217.2.186) reports the 'P 1 21/c 1' as the determined spacegroup; -- after the correction, the symmetry operators match the reported spacegroup; -- the summary formula calculated from the new symmetry operators is the same as reported in the _chemical_formula_sum field; -- with the modified symops, atom clashes are avoided and the structure looks more "usual" on a graphic display.	8100668.cif
207343	2018-04-16	Adding DOI to 8100668.	8100668.cif
176466	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8100668.cif
103375	2014-03-04	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8100668.cif
100680	2014-02-06	cif/8/10/ (antanas@lokys.ibt.lt) Added paper volumes.	8100668.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8100668.cif
1113	2010-04-19	Tag 'refine_ls_R_factor_I' to 'refine_ls_R_I_factor'	8100668.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.	8100668.cif
858	2009-11-18	cod/cif/ Changing all _chemical_formula_sum values, were necessary, to conform IUCr recommended syntax and sorting order. After this operation, it will be easier to search for structures using the _chemical_formula_sum values. Only those files and thos lines that really needed to be changed were changed; otehrwise the CIFs were not reformatted. The procedure was as follows: first, all files were passed through a 'cif_filter --parse-formula-sum' command, and the lines containing _cif_formula_sum matching tags were extracted. The extracted tags were "spliced" into the CIF files using the ./bin/{un,}grepciftag commands and awk to filter out old tags and add new tags in their place; the replacement was only done if the new tags contained "_cod_" tags ('grep -q _cod_ tmp-$$'), indicating that cif_filter has altered the formula, or the original file did not contain the _chemical_formula_sum tag ('! grep -q _chemical_formula_sum X'), indicating that cif_filter has guessed the chemical_formula_sum from the file (which should not have happened, actually). If the file was different, disregarding spaces, from the original one ('if ! diff -wb X tmp2-$$'), the original was replaced by the new file, to be committed to the repository. The full command for this step was: ( \ set -x; \ find ? -name \.cif \ \| xargs -n1 -iX \ sh -c 'cif_filter --parse-formula-sum X \ \| ./bin/grepciftag _chemical_formula_sum > tmp-$$; \ if grep -q _cod_ tmp-$$ \|\| ! grep -q _chemical_formula_sum X; \ then \ awk "/^#/,/_chemical_formula_sum/{print} /_chemical_formula_sum/{exit}" X \ \| ./bin/ungrepciftag _chemical_formula_sum > tmp2-$$; \ cat tmp-$$ >> tmp2-$$; \ awk "/_chemical_formula_sum/,/\$eof/" X \ \| ./bin/ungrepciftag _chemical_formula_sum >> tmp2-$$; \ if ! diff -wb X tmp2-$$; \ then \ mv -fv tmp2-$$ X; \ fi; \ fi; \ rm -f tmp-$$ tmp2-$$' \ ) >& sort-chemical-formulae-2009.11.16.log Next, the files were searched that differ from their originals only by the order of CIF tags: svn st \ \| awk '/^M/{print $NF}' \ \| sort \| xargs -n1 -iX \ bash -c 'if diff -q <(svn cat X\|sort) <(sort X) >& /dev/null; \ then echo X; \ fi' \ >& only-reordered.lst These files, after manual inspection ('cat only-reordered.lst \| xargs svn diff \| less'), were reverted to the originals: cat only-reordered.lst \| xargs svn revert Finally, a syntax check was performed using 'vcif': svn st \| awk '/^M/{print $NF}' \ \| sort \| xargs -n1 -iX \ sh -c 'echo -n X"\r"; vcif -l 2048 X \|\| { echo == X == ; echo X >&2; }' \ 2> vcif-check-2009.11.18.err A check on the whole COD archive showed the same files as recorded in vcif-check-2009.11.18.err: find ? -name \.cif \ \| sort \ \| xargs -n1 -iX \ sh -c 'echo -n X"\r"; \ vcif -l 2048 X \|\| { echo == X == ; echo X >&2; }' \ 2> vcif-all-check-`-date`.err diff vcif-check-2009.11.18.err vcif-all-check-2009.11.18.err Since no differences were detected in between vcif-check-2009.11.18.err and vcif-all-check-2009.11.18.err, the latter was deleted and is not committed. The check reveled two broken files, 2/2000267.cif and 2/2001000.cif; these were corrected manually. Afther this, one more 'vcif' check showed no syntax errors, and the changes are committed into the COD repository. 19798 files have modifications in this commit, according to svn st \| grep '^M' \| wc -l	8100668.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.	8100668.cif
800	2009-08-07	Corrected the last files with wrong symmetry lines. There are still problems with file 8100668.cif, with an unrecognised _refine_ls_r_factor_i tag	8100668.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/'	8100668.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8100668.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.	8100668.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)	8100668.cif