Crystallography Open Database

Information card for entry 8101033

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Coordinates	8101033.cif

Structure parameters

Formula	C8 H8 F6 O6
Calculated formula	C8 H8 F6 O6
Title of publication	Crystal structure of (R,R)-dimethyl 1,2-dihydroxy-1,2-bis(trifluoromethyl) succinate, C~8~H~8~F~6~O~6~
Authors of publication	Röschenthaler, G.-V.; Loop, I.; Lork, E.; Seifert, F. U.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2001
Journal volume	216
Journal issue	3
Pages of publication	433 - 434
a	7.767 ± 0.001 Å
b	7.766 ± 0.001 Å
c	11.052 ± 0.002 Å
α	81.98 ± 0.01°
β	69.68 ± 0.01°
γ	70.28 ± 0.01°
Cell volume	588.3 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
130149 (current)	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	8101033.cif
103187	2014-02-27	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8101033.cif
100679	2014-02-06	cif/8/ (antanas@lokys.ibt.lt) Adding paper volume.	8101033.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101033.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	8101033.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	8101033.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.	8101033.cif
23	2008-01-27	Removed characters with the high-bit set from all COD CIF files, using the following commands: ff \*.cif \ \| xargs -n1 perl -ne 'print $ARGV,"\n" and last if /[\177-\377]/' \ \| tee have-high-bit-chars.lst cat have-high-bit-chars.lst \ \| xargs -t -n1 -iI sh -c 'iconv -f latin1 I \ \| utf8-to-cif \ \| perl -pe "s//\\\\/g" \ \| fold -w 79 -s > I.tmp; mv I.tmp I' Afterwards, some file were corrected manually, to remove one remaining \177 character, and to fix single-quoted lines that became too long and were folded.	8101033.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/'	8101033.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8101033.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.	8101033.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)	8101033.cif