Crystallography Open Database

Information card for entry 2105672

Preview

Coordinates	2105672.cif
Original IUCr paper	HTML

Structure parameters

Formula	Cu8 Ge S6
Calculated formula	Cu8 Ge S6
Title of publication	Structure refinement of Cu~8~GeS~6~ using X-ray diffraction data from a multiple-twinned crystal
Authors of publication	Onoda, Mitsuko; Chen, Xue-An; Kato, Katsuo; Sato, Akira; Wada, Hiroaki
Journal of publication	Acta Crystallographica Section B
Year of publication	1999
Journal volume	55
Journal issue	5
Pages of publication	721 - 725
a	9.9073 ± 0.0003 Å
b	9.9073 Å
c	9.8703 ± 0.0004 Å
α	90°
β	90°
γ	90.642 ± 0.004°
Cell volume	968.75 ± 0.05 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	3
Hermann-Mauguin space group symbol	P m n 21
Hall space group symbol	P 2ac -2
Residual factor for significantly intense reflections	0.087
Weighted residual factors for significantly intense reflections	0.094
Diffraction radiation wavelength	0.7093 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176768 (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 2/10.	2105672.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.	2105672.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 {}'	2105672.cif
90950	2013-11-21	cif/2/10/ (saulius@koala.ibt.lt) Adding structure of a twinned crystal from the oh0067 1999 Acta Cryst B publication; the structure could not be deposited automatically since one of its angles is not 90 degrees, despite the crystal being declared as orthorhombic (???).	2105672.cif