Crystallography Open Database

Information card for entry 7108313

Preview

Coordinates	7108313.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ITQ-29
Formula	O48 Si24
Calculated formula	O48 Si24
Title of publication	The effect of extra framework species on the intrinsic negative thermal expansion property of zeolites with the LTA topology
Authors of publication	Thomas Carey; Avelino Corma; Fernando Rey; Chiu C. Tang; Joseph A. Hriljac; Paul A. Anderson
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	5829
a	11.86965 ± 0.00032 Å
b	11.86965 ± 0.00032 Å
c	11.86965 ± 0.00032 Å
α	90°
β	90°
γ	90°
Cell volume	1672.3 ± 0.08 Å³
Number of distinct elements	2
Space group number	221
Hermann-Mauguin space group symbol	P m -3 m
Hall space group symbol	-P 4 2 3
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7108313.cif
106525	2014-03-15	cif/ (saulius@koala.ibt.lt) Adding DOIs to those Chem. Comm. structure descriptions that did not have it before and that could be matched unambiguously. Unambiguously means: a) journal name is "like 'Chem%Com%'" in SQl parlour b) first author's last name is the same in COD and in PubMed b) publication year and first page are the same in COD and in PubMed database. The commands to change these files where: awk '{print $1, $2}' outputs/join-dois.tab \ \| xargs -i sh -c ' CODID=$(echo {} \| awk "{print \$1}"); DOI=$(echo {} \| awk "{print \$2}"); CODFILE=$(echo $CODID \| codid2file); if ! grep -q _journal_paper_doi $CODFILE; then ( set -x; echo _journal_paper_doi $DOI >> $CODFILE ); else echo $CODID already has DOI; fi' Some files that did not had new-line at the end had to be fixed afterwards (in the ~/struct/cod/cif/7 directory, a COD working copy): svn st \ \| awk '{print $2}' \ \| xargs cifparse -q 2> /dev/null \ \| awk -F"'" '{print $2}' \ \| xargs perl -i -pe 's/_journal_paper_doi/\n_journal_paper_doi/' The working copy containing 'outputs/join-dois.tab' was: Path: /home/saulius/struct/xyz-extraction/dois/chem-comm-refetched-from-pubmed URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/dois/chem-comm-refetched-from-pubmed Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2871 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2871 Last Changed Date: 2014-03-15 11:18:46 +0200 (Sat, 15 Mar 2014) Three conflicts in files 10/81/7108128.cif, 10/81/7108130.cif and 10/99/7109903.cif were resolved manually.	7108313.cif
77909	2013-03-30	cif/ (saulius@koala.ibt.lt) Taging the 'ITQ-29' name as _cemical_name_common, not as _chemical_name_mineral.	7108313.cif
64511	2012-08-17	cif/ Adding structures of 7108282, 7108283, 7108284, 7108285, 7108286, 7108287, 7108288, 7108289, 7108290, 7108291, 7108292, 7108293, 7108294, 7108295, 7108296, 7108297, 7108298, 7108299, 7108300, 7108301, 7108302, 7108303, 7108304, 7108305, 7108306, 7108307, 7108308, 7108309, 7108310, 7108311, 7108312, 7108313, 7108314 via cif-deposit CGI script.	7108313.cif