Crystallography Open Database

Information card for entry 7105712

Preview

Coordinates	7105712.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H18 Cu N2 O8
Calculated formula	C24 H18 Cu N2 O8
Title of publication	Modification of Flexible Part in Cu2+ Interdigitated Framework for CH4/CO2 Separation (structures: 'C24 H18 Cu N2 O8' and 'C42 H34 Cu N2 O10')
Authors of publication	Yasutaka Inubushi; Satoshi Horike; Tomohiro Fukushima; George Akiyama; Ryotaro Matsuda; Susumu Kitagawa
Journal of publication	Chem.Commun.
Year of publication	2010
Journal volume	46
Pages of publication	9229
a	6.6917 ± 0.0017 Å
b	8.125 ± 0.002 Å
c	11.044 ± 0.003 Å
α	84.075 ± 0.017°
β	75.581 ± 0.014°
γ	77.251 ± 0.018°
Cell volume	566.5 ± 0.3 Å³
Cell temperature	93.1 K
Ambient diffraction temperature	93 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for all reflections included in the refinement	0.0955
Goodness-of-fit parameter for all reflections included in the refinement	1.15
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
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.	7105712.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.	7105712.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105712.cif
3877	2010-12-07	../uploads/cif-deposit/cod/cif Adding structures of 7105712, 7105713 via cif-deposit CGI script.	7105712.cif