Crystallography Open Database

Information card for entry 4319094

4319093 << 4319094 >> 4319095

Preview

Coordinates	4319094.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Al Cs3.5 K1.5 O44.95 W12
Calculated formula	Al Cs3.48 K1.5 O44.95 W12
Title of publication	Stability and Structure in α- and β-Keggin Heteropolytungstates, [Xn+W12O40](8-n)-, X = p-Block Cation
Authors of publication	Wade A. Neiwert; Jennifer J. Cowan; Kenneth I. Hardcastle; Craig L. Hill; Ira A. Weinstock
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	6950 - 6952
a	17.4163 ± 0.0008 Å
b	17.4163 ± 0.0008 Å
c	47.663 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	12520.6 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.1002
Residual factor for significantly intense reflections	0.0865
Weighted residual factors for significantly intense reflections	0.2202
Weighted residual factors for all reflections included in the refinement	0.2269
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4319094.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319094.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319094.cif
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' ) &	4319094.cif
15824	2011-03-17	../uploads/cif-deposit/cod/cif Adding structures of 4319094 via cif-deposit CGI script.	4319094.cif