Crystallography Open Database

Information card for entry 7108123

Preview

Coordinates	7108123.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H58 N8 O53 Zn12
Calculated formula	C88 H58 N7.992 O53.0102 Zn12
Title of publication	A microporous metal-organic framework with FeS2 topology based on [Zn6(mu6-O)] cluster for reversible sensing of small molecules
Authors of publication	Jiehu Cui; Zhenzhong Lu; Yizhi Li; Zijian Guo; Hegen Zheng
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	7967
a	22.5597 ± 0.0012 Å
b	22.5597 ± 0.0012 Å
c	22.5597 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	11481.5 ± 1.1 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	5
Space group number	206
Hermann-Mauguin space group symbol	I a -3
Hall space group symbol	-I 2b 2c 3
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0843
Weighted residual factors for all reflections included in the refinement	0.0869
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7108123.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.	7108123.cif
63778	2012-08-10	cif/ Adding structures of 7108123, 7108124 via cif-deposit CGI script.	7108123.cif