Crystallography Open Database

Information card for entry 4117094

Preview

Coordinates	4117094.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Formic acid - hydrogen fluoride (1/1)
Formula	C H3 F O2
Calculated formula	C H3 F O2
SMILES	C(=O)O.F
Title of publication	The Formic Acid 1D Array with H Bonds All Reversed: Structure of a Cocrystal with Hydrogen Fluoride1,2
Authors of publication	Dirk Wiechert; Dietrich Mootz; Thomas Dahlems
Journal of publication	Journal of the American Chemical Society
Year of publication	1997
Journal volume	119
Pages of publication	12665 - 12666
a	6.551 ± 0.003 Å
b	5.651 ± 0.003 Å
c	7.347 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	272 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for all reflections	0.1281
Weighted residual factors for significantly intense reflections	0.1139
Goodness-of-fit parameter for all reflections	1.203
Goodness-of-fit parameter for significantly intense reflections	1.165
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178941 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/70.	4117094.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4117094.cif
131841	2015-02-13	cod/ (robertas@burundukas) Removed commas, inserted missing spaces and newlines between values in the loop '_diffrn_standard_refln_index_' (h k l). No more messages from the 'cif_validate' cod-tools validator about this loop. codsql 'select codid, message from validation where message like "%_diffrn_standard_refln_index_%value%" ' \ \| perl -ne '/\d+,/ and print' \ \| awk '{print $1}' \| uniq \| codid2file \ \| xargs perl -0777 -i -pe 's/^loop_\s^_diffrn_standard_refln_index_.?^loop_/ \ $target = $&, \ $target =~ s! (?: (-?\d+) \s* (?:,\s*)? ) ! \ "$1 " !gxeims , \ $target =~ s!((?:-?\d+ ??){3}) ! "$1\n" !geims, \ $target /iems	4117094.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4117094.cif
73524	2013-02-20	cif/ Adding structures of 4117094 via cif-deposit CGI script.	4117094.cif