Crystallography Open Database

Information card for entry 4317526

Preview

Coordinates	4317526.cif
Structure factors	4317526.hkl
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Common name	arsenic trichloride
Formula	As Cl3
Calculated formula	As Cl3
SMILES	[As](Cl)(Cl)Cl
Title of publication	AsCl3: From the Crystalline to the Liquid State. XRD (176 < T(K) < 250) and WAXS (295 K) Studies
Authors of publication	Jean Galy; Renée Enjalbert; Pierre Lecante; Andrzej Burian
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	693 - 698
a	9.475 ± 0.003 Å
b	11.331 ± 0.002 Å
c	4.2964 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	461.27 ± 0.19 Å³
Cell temperature	221 ± 3 K
Number of distinct elements	2
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0397
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for all reflections	0.0933
Weighted residual factors for significantly intense reflections	0.0925
Goodness-of-fit parameter for all reflections	1.082
Goodness-of-fit parameter for significantly intense reflections	1.097
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4317526.cif 4317526.hkl
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4317526.cif 4317526.hkl
179255	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/75.	4317526.cif 4317526.hkl
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.	4317526.cif 4317526.hkl
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317526.cif 4317526.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	4317526.cif 4317526.hkl
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317526.cif 4317526.hkl
34320	2012-02-24	hkl/ Reorganizing all Fobs directories (.hkl files) into a prefix tree directory.	4317526.cif 4317526.hkl
32116	2012-02-04	hkl/ Settin the svn:keywords property on the recently deposited .hkl files.	4317526.cif 4317526.hkl
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' ) &	4317526.cif 4317526.hkl
15828	2011-03-17	hkl/4 Uploading a few structure factor files from Inorg. Chem. 2002	4317526.cif 4317526.hkl
13801	2011-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4317526 via cif-deposit CGI script.	4317526.cif