Crystallography Open Database

Information card for entry 9013943

Preview

Coordinates	9013943.cif
Original paper (by DOI)	HTML
External links	AMCSD; Wikidata

Structure parameters

Mineral name	Herbertsmithite
Formula	Cl2 Cu3 H6 O6 Zn
Calculated formula	Cl2 Cu3 H6 O6 Zn
Title of publication	Herbertsmithite, Cu3Zn(OH)6Cl2, a new species and the definition of paratacamite Locality: Generosa mine, Sierra Gorda, Chile
Authors of publication	Braithwaite, R. S. W.; Mereiter, K.; Paar, W. H.; Clark, A. M.
Journal of publication	Mineralogical Magazine
Year of publication	2004
Journal volume	68
Pages of publication	527 - 539
a	6.834 ± 0.001 Å
b	6.834 ± 0.001 Å
c	14.075 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	569.284 Å³
Number of distinct elements	5
Space group number	166
Hermann-Mauguin space group symbol	R -3 m :H
Hall space group symbol	-R 3 2"
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288043 (current)	2023-12-05	cif/9/ Replaced data names from the COD_ENTRY_ISSUE category with their aliases since the dotted names are not defined in the DDL1 version of the COD dictionary.	9013943.cif
287585	2023-11-14	cif/9/01/39/ (saulius@tasmanijos-velnias) Correcting space group in the COD 9013943 entry after cosulting the original paper and the new AMCSD entry. Adding more data from the paper and from the new AMCSD entry 0014574, and linking the COD entry with AMCSD and Wikidata.	9013943.cif
287558	2023-11-12	cod/ (saulius@tasmanijos-velnias) Re-estimating space group symbols for those COD entries that have different space group symbols compared to the new AMCSD collection. IN most cases just the space group designators changed, but a few cases will have to be checked by hand. Command: tail -n +3 outputs/amcsd-cod-spacegroup-updates.tsv \| awk '{print $4}' \| xargs -i bash -c 'F=$(codid2file {}); echo === {} ===; cif_filter --add-cif-header $F --estimate-spacegroup $F \| sponge $F'	9013943.cif
176465	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 9.	9013943.cif
120115	2014-07-12	Adding DOIs to range 9 structures.	9013943.cif
85285	2013-05-05	cod/ (saulius@koala.ibt.lt) Removing outdated _amcsd_database_code data items from all series 9 CIFs.	9013943.cif
77586	2013-03-28	cod/cif/ (saulius@koala.ibt.lt) Merging mineral data updates (_chemical_name_mineral, _chemical_name_common, structural formulae) sent to me by T.D. in his e-mail. The merge was done by the command: for i in split/*.cif do ( B=$(basename $i); C=$(echo $B\|awk '{print "/home/saulius/struct/cod/cif/"substr($0,1,1)"/"substr($0,2,2)"/"substr($0,4,2)"/"$0}'); ( set -x; cif_merge --over \ _chemical_name_mineral,_chemical_name_structure_type,_chemical_name_common,_chemical_name_systematic,_chemical_formula_structural,_chemical_formula_sum \ $C $i ) \ \| cif_filter --add-cif-header $C \ \| sponge $C ) done in the working copy of the following repository: URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/contributions Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2625 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2625 Last Changed Date: 2013-03-28 15:13:00 +0200 (Thu, 28 Mar 2013)	9013943.cif
35913	2012-02-28	cif/9/ Reorganising range 9 into a prefix-directory tree. Range 9 is the last range to be reorganised.	9013943.cif
1214	2010-06-10	cif/9/ Adding new CIFs from the AMCSD-resynchronisation-2010.04.24/ data processing.	9013943.cif