Crystallography Open Database

Information card for entry 7107291

Preview

Coordinates	7107291.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H2 Cu O5
Calculated formula	C6 H2 Cu O5
Title of publication	The effect of pressure on Cu-btc: framework compression vs. guest inclusion
Authors of publication	Alexander J. Graham; Jin-Chong Tan; David R. Allan; Stephen A. Moggach
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	1535
a	25.9467 ± 0.0017 Å
b	25.9467 ± 0.0017 Å
c	25.9467 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	17468 ± 2 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	225
Hermann-Mauguin space group symbol	F m -3 m
Hall space group symbol	-F 4 2 3
Residual factor for all reflections	0.1004
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for all reflections	0.1088
Weighted residual factors for significantly intense reflections	0.0699
Weighted residual factors for all reflections included in the refinement	0.0699
Goodness-of-fit parameter for all reflections included in the refinement	0.9994
Diffraction radiation wavelength	0.4859 Å
Diffraction radiation type	?
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.	7107291.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.	7107291.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7107291.cif
32041	2012-01-23	../uploads/cif-deposit/cod/cif Adding structures of 7107285, 7107286, 7107287, 7107288, 7107289, 7107290, 7107291, 7107292 via cif-deposit CGI script.	7107291.cif