Crystallography Open Database

Information card for entry 7107127

Preview

Coordinates	7107127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H14 Cd2 N6 O12
Calculated formula	C24 H14 Cd2 N6 O12
Title of publication	Layer-by-layer evolution and a hysteretic single-crystal to single-crystal transformation cycle of a flexible pillared-layer open framework
Authors of publication	Xiao-Feng Wang; Yu Wang; Yue-Biao Zhang; Wei Xue; Jie-Peng Zhang; Xiao-Ming Chen
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	133
a	20.993 ± 0.004 Å
b	14.236 ± 0.003 Å
c	7.4471 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2225.6 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	55
Hermann-Mauguin space group symbol	P b a m
Hall space group symbol	-P 2 2ab
Residual factor for all reflections	0.0983
Residual factor for significantly intense reflections	0.0801
Weighted residual factors for significantly intense reflections	0.1951
Weighted residual factors for all reflections included in the refinement	0.2027
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180175 (current)	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/71.	7107127.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.	7107127.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7107127.cif
30762	2011-12-06	../uploads/cif-deposit/cod/cif Adding structures of 7107122, 7107123, 7107124, 7107125, 7107126, 7107127 via cif-deposit CGI script.	7107127.cif