Crystallography Open Database

Information card for entry 7106666

Preview

Coordinates	7106666.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ZIF-4
Formula	C15 H19 N9 O Zn2
Calculated formula	C15 H19 N9 O Zn2
Title of publication	Reversible pressure-induced amorphization of a zeolitic imidazolate framework (ZIF-4)
Authors of publication	Thomas Bennett; Petra Simoncic; Stephen Moggach; Fabia Gozzo; Piero Macchi; David Keen; Jin-Chong Tan; Tony Cheetham
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	7983
a	15.3486 ± 0.0014 Å
b	15.1069 ± 0.0017 Å
c	18.343 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	4253.2 ± 0.8 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Ambient diffracton pressure	130 kPa
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.181
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for all reflections	0.2249
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.2249
Goodness-of-fit parameter for all reflections included in the refinement	0.8034
Diffraction radiation probe	x-ray
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
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.	7106666.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.	7106666.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106666.cif
22749	2011-07-12	../uploads/cif-deposit/cod/cif Adding structures of 7106661, 7106662, 7106663, 7106664, 7106665, 7106666 via cif-deposit CGI script.	7106666.cif