Crystallography Open Database

Information card for entry 7105679

Preview

Coordinates	7105679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H48 Cu6 O36
Calculated formula	C57 H36 Cu6 O36
Title of publication	Structural Diversity through Ligand Flexibility: Two Novel Metal-Organic Nets via Ligand-to-Ligand Cross-Linking of "Paddlewheels"
Authors of publication	Wenge Qiu; Jason Perman; Lukasz Wojtas; Mohamed Eddaoudi; Michael Zaworotko
Journal of publication	Chem.Commun.
Year of publication	2010
Journal volume	46
Pages of publication	8734
a	18.5773 ± 0.0003 Å
b	18.5773 ± 0.0003 Å
c	22.6933 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	6782.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	182
Hermann-Mauguin space group symbol	P 63 2 2
Hall space group symbol	P 6c 2c
Residual factor for all reflections	0.0398
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	0.985
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180160 (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 7/10/56.	7105679.cif
107108	2014-03-17	cif/ (saulius@koala.ibt.lt) BUG FIX: correcting 18 COD CIFs that had wrong syntax after addition of DOI.	7105679.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.	7105679.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105679.cif
3825	2010-11-24	../uploads/cif-deposit/cod/cif Adding structures of 7105678, 7105679 via cif-deposit CGI script.	7105679.cif