Crystallography Open Database

Information card for entry 9014336

Preview

Coordinates	9014336.cif
Original paper (by DOI)	HTML
External links	AMCSD

Structure parameters

Mineral name	Coquimbite
Formula	Al0.761 Fe3.239 H36 O42 S6
Calculated formula	Al0.761 Fe3.239 H36 O42 S6
Title of publication	Aluminum-for-iron substitution, hydrogen bonding, and a novel structure-type in coquimbite-like minerals
Authors of publication	Demartin, F.; Castellano, C.; Gramaccioli, C. M.; Campostrini, I.
Journal of publication	The Canadian Mineralogist
Year of publication	2010
Journal volume	48
Pages of publication	323 - 333
a	10.937 Å
b	10.937 Å
c	17.0813 Å
α	90°
β	90°
γ	120°
Cell volume	1769.49 Å³
Number of distinct elements	5
Space group number	163
Hermann-Mauguin space group symbol	P -3 1 c
Hall space group symbol	-P 3 2c
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283658 (current)	2023-05-10	cod/ (saulius@tasmanijos-velnias) Estimating atom types and attached hydrogen counts using the new cod-tools scripts [1], for those AMCSD files that had Wat or O-H or OW atoms, and where declared and computed formula matches after the update. Several files were spotted manually where attached hydrogen counts will need to be updated to match the title formula. The update command was: 553 ( set -x; directory-metadata; grep ^9 formula-with-estimated-atoms-all.tsv \| grep = \| awk '{print $1}' \| sort -u \| codid2file \| xargs -i bash -c 'Z=$(cifvalues --no-dataname --tag _cell_formula_units_Z {}); if [ $Z = "?" ]; then NEW_Z=$(cif_estimate_Z {}); fi; cif_guess_AMCSD_atom_types {} \| (if [ $Z = "?" -a -n "$NEW_Z" ]; then cif_select --invert --tag _cell_formula_units_Z \| cat - <(echo _cell_formula_units_Z $NEW_Z); else cat; fi) \| cif_filter --add-cif-header {} \| sponge {}; echo Updated: {}'; date ) &> update-files-with-matching-formulae.log & run in the working copy of the repo [2]. Ref.: [1] saulius@tasmanijos-velnias COD/ $ svn info ~/src/cod-tools Path: /home/saulius/src/cod-tools Working Copy Root Path: /home/saulius/src/cod-tools URL: svn://cod.ibt.lt/cif-tools/trunk Relative URL: ^/trunk Repository Root: svn://cod.ibt.lt/cif-tools Repository UUID: 04be6746-3802-0410-999d-98508da1e98c Revision: 9577 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 9577 Last Changed Date: 2023-05-10 16:36:19 +0300 (Wed, 10 May 2023) [2] saulius@tasmanijos-velnias cod-entries-Wat-O-H-atoms/ $ svn info Path: . Working Copy Root Path: /home/saulius/tmp URL: svn+ssh://saulius.grazulis.lt/home/saulius/svn-repositories/tmp/COD/cod-entries-Wat-O-H-atoms Relative URL: ^/COD/cod-entries-Wat-O-H-atoms Repository Root: svn+ssh://saulius.grazulis.lt/home/saulius/svn-repositories/tmp Repository UUID: d3bd5daf-38a0-45fb-a3f8-6742599c9cef Revision: 580 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 580 Last Changed Date: 2023-05-06 10:43:38 +0300 (Sat, 06 May 2023)	9014336.cif
201816	2017-10-06	cod/ Enhancement: marking COD entries that are known to be related to the AMCSD entries using the _cod_related_entry data loop.	9014336.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.	9014336.cif
120115	2014-07-12	Adding DOIs to range 9 structures.	9014336.cif
86000	2013-05-09	cif/ (saulius@koala.ibt.lt) Adding new mineral structures from AMCSD.	9014336.cif