Crystallography Open Database

Information card for entry 4319681

4319680 << 4319681 >> 4319682

Preview

Coordinates	4319681.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cu2 Rb2 S4 Ti
Calculated formula	Cu2 Rb2 S4 Ti
Title of publication	New Layered Materials: Syntheses, Structures, and Optical Properties of K2TiCu2S4, Rb2TiCu2S4, Rb2TiAg2S4, Cs2TiAg2S4, and Cs2TiCu2Se4
Authors of publication	Fu Qiang Huang; James A. Ibers
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	2602 - 2607
a	5.6046 ± 0.0004 Å
b	5.6046 ± 0.0004 Å
c	13.1541 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	413.19 ± 0.06 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	132
Hermann-Mauguin space group symbol	P 42/m c m
Hall space group symbol	-P 4c 2c
Residual factor for all reflections	0.0227
Residual factor for significantly intense reflections	0.022
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.0711
Goodness-of-fit parameter for all reflections included in the refinement	1.512
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
179276 (current)	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 4/31/96.	4319681.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 {}'	4319681.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319681.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319681.cif
16482	2011-03-24	../uploads/cif-deposit/cod/cif Adding structures of 4319681 via cif-deposit CGI script.	4319681.cif