Crystallography Open Database

Information card for entry 2215774

Preview

Coordinates	2215774.cif
Original IUCr paper	HTML

Structure parameters

Formula	Hg3 Pb16 S46 Sb18
Calculated formula	Hg3 Pb16 S46 Sb18
Title of publication	The mineral marrucciite: monoclinic Hg~3~Pb~16~Sb~18~S~46~
Authors of publication	Laufek, František; Sejkora, Jiří; Fejfarová, Karla; Dušek, Michal; Ozdín, Daniel
Journal of publication	Acta Crystallographica, Section E
Year of publication	2007
Journal volume	63
Journal issue	11
Pages of publication	i190 - i190
a	48.124 ± 0.011 Å
b	4.1083 ± 0.0002 Å
c	23.99 ± 0.005 Å
α	90°
β	118.76 ± 0.02°
γ	90°
Cell volume	4158.2 ± 1.5 Å³
Cell temperature	292 K
Ambient diffraction temperature	292 K
Number of distinct elements	4
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.0427
Weighted residual factors for all reflections included in the refinement	0.0451
Goodness-of-fit parameter for all reflections included in the refinement	0.85
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Duplicate of	2210880
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277834 (current)	2022-09-14	cif/ Added space group information derived from the space group operation list using the 'cif_filter' program.	2215774.cif
176787	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/21.	2215774.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.	2215774.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2215774.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2215774.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2215774.cif
326	2008-04-03	Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site.	2215774.cif