Crystallography Open Database

Information card for entry 9011172

Preview

Coordinates	9011172.cif
Original paper (by DOI)	HTML
External links	AMCSD

Structure parameters

Mineral name	Olivenite
Formula	As Cu2 H O5
Calculated formula	As Cu2 H O5
Title of publication	The symmetry and crystal structure of olivenite Sample: alpha = .00
Authors of publication	Toman, K.
Journal of publication	Acta Crystallographica, Section B
Year of publication	1977
Journal volume	33
Pages of publication	2628 - 2631
a	8.615 Å
b	8.24 Å
c	5.953 Å
α	90°
β	90°
γ	90°
Cell volume	422.589 Å³
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 21/n 1 1
Hall space group symbol	-P 2xn
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287588 (current)	2023-11-14	cod/ (saulius@tasmanijos-velnias) Adding AMCSD links for those COD files that match exactly after corrections of symmetry information.	9011172.cif
287581	2023-11-14	cif/ (saulius@tasmanijos-velnias) Updating symmetry operations and space group symbols in COD 9011171 and COD 9011172 after checking the origina publication and the new AMCSD records.	9011172.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'	9011172.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)	9011172.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.	9011172.cif
120115	2014-07-12	Adding DOIs to range 9 structures.	9011172.cif
85285	2013-05-05	cod/ (saulius@koala.ibt.lt) Removing outdated _amcsd_database_code data items from all series 9 CIFs.	9011172.cif
35913	2012-02-28	cif/9/ Reorganising range 9 into a prefix-directory tree. Range 9 is the last range to be reorganised.	9011172.cif
1210	2010-06-10	cif/9/ Updating 13213 AMCSD CIFs, taking new data from the AMCSD database and adding the assigned AMCSD numbers.	9011172.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.	9011172.cif
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	9011172.cif
649	2009-04-18	Depositing new CIFs from AMCSD-resynchronisation-2009.03.27/.	9011172.cif