Crystallography Open Database

Information card for entry 2013049

2013048 << 2013049 >> 2013050

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Coordinates	2013049.cif
Original IUCr paper	HTML

Structure parameters

Common name	HCFC 31
Chemical name	Chlorofluoromethane
Formula	C H2 Cl F
Calculated formula	C H2 Cl F
SMILES	C(Cl)F
Title of publication	Neutron powder-profile study of chlorofluoromethane
Authors of publication	Binbrek, Omar S.; Torrie, Bruce H.; Swainson, Ian P.
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	11
Pages of publication	o672 - o674
a	6.7676 ± 0.0006 Å
b	4.1477 ± 0.0003 Å
c	5.0206 ± 0.0005 Å
α	90°
β	108.205 ± 0.007°
γ	90°
Cell volume	133.87 ± 0.02 Å³
Cell temperature	30 K
Ambient diffraction temperature	295 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Goodness-of-fit parameter for all reflections	1.71
Diffraction radiation probe	neutron
Diffraction radiation wavelength	1.3279 Å
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2013049.cif
131921	2015-02-17	cif/2/ (antanas@koala.ibt.lt) Moving '_cell_length_a' tag out of the loop in CIFs 2004587, 2013049, 2104142, 2300449, 2300450, 2300451, 2300452, 2300453, 2300454, 2300455, 2300456.	2013049.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 {}'	2013049.cif
106285	2014-03-15	cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ \| codid2file \ \| xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually.	2013049.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2013049.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2013049.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2013049.cif
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2013049.cif
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2013049.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.	2013049.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.	2013049.cif
301	2008-03-25	Changing two files, 2013049.cif and 2004587.cif, so that the cell constant _cell_length_a is always on the same line as its value. Formally, the old files were correct, but placement of the value on the same line as the tag makes processing of the COD CIF files with awk or Perl much much easier. All other COD CIF files have this property.	2013049.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/'	2013049.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	2013049.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.	2013049.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)	2013049.cif