Crystallography Open Database

Information card for entry 4000499

Preview

Coordinates	4000499.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	H2 La Na O9 S2
Calculated formula	H2 La Na O9 S2
Title of publication	Synthesis, Structure, and Catalytic Properties of Rare-Earth Ternary Sulfates
Authors of publication	Josefina Perles; Carlos Fortes-Revilla; Enrique Gutiérrez-Puebla; Marta Iglesias; M. Ángeles Monge; Caridad Ruiz-Valero; Natalia Snejko
Journal of publication	Chemistry of Materials
Year of publication	2005
Journal volume	17
Journal issue	10
Pages of publication	2701 - 2706
a	7.0538 ± 0.0005 Å
b	7.0538 ± 0.0005 Å
c	12.9625 ± 0.0014 Å
α	90°
β	90°
γ	120°
Cell volume	558.55 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	152
Hermann-Mauguin space group symbol	P 31 2 1
Hall space group symbol	P 31 2"
Residual factor for all reflections	0.0471
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0694
Weighted residual factors for all reflections included in the refinement	0.0722
Goodness-of-fit parameter for all reflections included in the refinement	0.961
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4000499.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 {}'	4000499.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4000499.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4000499.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4000499.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.	4000499.cif
370	2008-06-04	Adding the redeposited 4000499.cif -- 4000501.cif files, with added full bibliography and corrected spacegroup entry.	4000499.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/'	4000499.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4000499.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.	4000499.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)	4000499.cif