Crystallography Open Database

Information card for entry 9013812

Preview

Coordinates	9013812.cif
Original paper (by DOI)	HTML
External links	AMCSD

Structure parameters

Mineral name	Devitoite
Formula	C H4 Ba6 Fe9 O41 P2 Si8
Calculated formula	C H4 Ba6 Fe9 O41 P2 Si8
Title of publication	Devitoite, a new heterophyllosilicate mineral with astrophyllite-like layers from eastern Fresno County, California
Authors of publication	Kampf, A. R.; Rossman, G. R.; Steele, I. M.; Pluth, J. J.; Dunning, G. E.; Walstrom, R. E.
Journal of publication	The Canadian Mineralogist
Year of publication	2010
Journal volume	48
Pages of publication	29 - 40
a	5.3437 Å
b	11.6726 Å
c	14.68 Å
α	91.337°
β	96.757°
γ	103.233°
Cell volume	883.961 Å³
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293658 (current)	2024-08-03	Fixing aniso label mismatch for those entries were the correspondence could be derived automatically: ( set -x; directory-metadata; cat ~/AMCSD-wrong-aniso-labels.lst.history; head ~/AMCSD-wrong-aniso-labels.lst; awk '{print $2}' ~/AMCSD-wrong-aniso-labels.lst \| sort -u \| xargs -i sh -c 'PERL5LIB=$(pwd)/src/lib/perl5:$PERL5LIB ./scripts/cif_fix_AMCSD_aniso_labels {} \| cif_filter --add-cif-header {} \| sponge {}'; date ) &> ~/cod_cif_fix_AMCSD_aniso_labels_range_9.log & The AMCSD-wrong-aniso-labels.lst was obtained from the output of the 'cif_validate' with the recent core and cod dictionaries. The 'cif_fix_AMCSD_aniso_labels' script is used from the following branch: Path: scripts/cif_fix_AMCSD_aniso_labels Name: cif_fix_AMCSD_aniso_labels Working Copy Root Path: /home/saulius/src/cod-tools URL: svn://cod.ibt.lt/cif-tools/branches/experiment/saulius-AMCSD-fix-aniso-labels/scripts/cif_fix_AMCSD_aniso_labels Relative URL: ^/branches/experiment/saulius-AMCSD-fix-aniso-labels/scripts/cif_fix_AMCSD_aniso_labels Repository Root: svn://cod.ibt.lt/cif-tools Repository UUID: 04be6746-3802-0410-999d-98508da1e98c Revision: 10202 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 10200 Last Changed Date: 2024-08-01 17:09:44 +0300 (Thu, 01 Aug 2024) Text Last Updated: 2024-08-01 17:09:45 +0300 (Thu, 01 Aug 2024) Checksum: 566cd4f94115722d7e3512e0321a042cf7e65ab7 cif/ (saulius@tasmanijos-velnias)	9013812.cif
283658	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)	9013812.cif
282068	2023-03-26	cod/ (saulius@tasmanijos-velnias) Adding the '_cod_related_entry_...' loop to those COD AMCSD entries that lacked it, and adding the related AMCSD database ID to this loop.	9013812.cif
282053	2023-03-24	cod/ (saulius@tasmanijos-velnias) Updating the existing COD records from the recent AMCSD downloads: - Adding AMCSD IDs to those COD records that exacly matched the AMCSD structures (comparing unit cells, space groups, coordinates and measurement conditions) but did not yet have the AMCSD ID; - Adding new mineral names, compound sources, measurement conditions (when those were missing) and other informations from the AMCSD CIFs.	9013812.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.	9013812.cif
120115	2014-07-12	Adding DOIs to range 9 structures.	9013812.cif
85285	2013-05-05	cod/ (saulius@koala.ibt.lt) Removing outdated _amcsd_database_code data items from all series 9 CIFs.	9013812.cif
35913	2012-02-28	cif/9/ Reorganising range 9 into a prefix-directory tree. Range 9 is the last range to be reorganised.	9013812.cif
1214	2010-06-10	cif/9/ Adding new CIFs from the AMCSD-resynchronisation-2010.04.24/ data processing.	9013812.cif