Crystallography Open Database

Information card for entry 7108421

Preview

Coordinates	7108421.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H21 Cu N2 O7.5
Calculated formula	C17 H16 Cu N2 O5
Title of publication	Metal-organic frameworks constructed from flexible V-shaped ligands: adjustment of the topology, interpenetration and porosity via a solvent system
Authors of publication	Qingxiang Yang; Xingqiu Chen; Zhijun Chen; Ying Hao; Yizhi Li; Qingyi Lu; Hegen Zheng
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	10016
a	16.6727 ± 0.0011 Å
b	30.982 ± 0.002 Å
c	33.554 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	17332.4 ± 1.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.0724
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1583
Weighted residual factors for all reflections included in the refinement	0.1667
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180188 (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 7/10/84.	7108421.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.	7108421.cif
66779	2012-09-13	cif/ Adding structures of 7108421, 7108422, 7108423 via cif-deposit CGI script.	7108421.cif