Crystallography Open Database

Information card for entry 2104687

Preview

Coordinates	2104687.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bismuth Tungsten Oxide
Formula	Bi35.66 O66.51 W4.34
Calculated formula	Bi35.66 O66.512 W4.34
Title of publication	Re-investigation of the structure and crystal chemistry of the Bi~2~O~3~‒W~2~O~6~ `type (Ib)' solid solution using single-crystal neutron and synchrotron X-ray diffraction
Authors of publication	Sharma, Neeraj; Macquart, Rene B.; Avdeev, Maxim; Christensen, Mogens; McIntyre, Garry J.; Chen, Yu-Sheng; Ling, Chris D.
Journal of publication	Acta Crystallographica Section B
Year of publication	2010
Journal volume	66
Journal issue	2
Pages of publication	165 - 172
a	12.5576 ± 0.0004 Å
b	12.5576 ± 0.0004 Å
c	11.274 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1777.83 ± 0.14 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	80
Hermann-Mauguin space group symbol	I 41
Hall space group symbol	I 4bw
Residual factor for all reflections	0.2223
Residual factor for significantly intense reflections	0.1223
Weighted residual factors for significantly intense reflections	0.1532
Weighted residual factors for all reflections included in the refinement	0.1636
Goodness-of-fit parameter for all reflections included in the refinement	6.37
Diffraction radiation wavelength	0.41328 Å
Diffraction radiation type	synchrotronx-ray
Duplicate of	2104686
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2104687.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2104687.cif
112050	2014-04-29	cod/ (saulius@koala.ibt.lt) Marking 392 files as duplicates of the COD entries (with smaller COD IDs) that had identical title, cell constants and coordinates: mysql -u cod_reader cod -e ' select d1.file, d2.file from data as d1 join data as d2 on ( d1.title = d2.title or d1.title = substr(d2.title,1,length(d2.title)-1) or d2.title = substr(d1.title,1,length(d1.title)-1)) and d1.file < d2.file and d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.vol = d2.vol and (d1.calcformula = d2.calcformula or d1.calcformula is null or d2.calcformula is null) and d1.duplicateof is null and d2.duplicateof is null and d1.optimal is null and d2.optimal is null order by d1.file, d2.file' -NB \ \| xargs -i bash -c ' F1=$(echo {} \| awk "{print \$1}" \| codid2file); F2=$(echo {} \| awk "{print \$2}"\| codid2file); true echo === {} ===; if diff -q <(cif2ref $F1) <(cif2ref $F2) >& /dev/null; then CODID=$(echo {} \| awk "{print \$1}"); echo $CODID is the main entry for $F2; echo "_cod_duplicate_entry $CODID" >> $F2; fi' The localhost `cod` database's table `data` was loaded with the last night's COD `data` dump.	2104687.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2104687.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	2104687.cif
1146	2010-05-03	cif/2/ Adding CIFs from the recent Acta Cryst. B, C and J. Appl. Cryst. deposition.	2104687.cif