Crystallography Open Database

Information card for entry 4322260

Preview

Coordinates	4322260.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba Ge3 Mg4
Calculated formula	Ba Ge3 Mg4
SMILES	[Mg+2].[Ge-4].[Mg+2].[Ge-3][Ge-3].[Ba+2].[Mg+2].[Mg+2]
Title of publication	Chemical Twinning in Zintl Phases
Authors of publication	Fabio Zürcher; Steffen Wengert; Reinhard Nesper
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	4567 - 4569
a	4.6335 ± 0.0008 Å
b	4.6335 ± 0.0008 Å
c	8.746 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	187.77 ± 0.06 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	123
Hermann-Mauguin space group symbol	P 4/m m m
Hall space group symbol	-P 4 2
Residual factor for all reflections	0.0231
Residual factor for significantly intense reflections	0.0221
Weighted residual factors for all reflections	0.0545
Weighted residual factors for significantly intense reflections	0.0541
Goodness-of-fit parameter for all reflections	1.146
Goodness-of-fit parameter for significantly intense reflections	1.166
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
179325 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/22.	4322260.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.	4322260.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 {}'	4322260.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322260.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322260.cif
20531	2011-06-11	../uploads/cif-deposit/cod/cif Adding structures of 4322260 via cif-deposit CGI script.	4322260.cif