Crystallography Open Database

Information card for entry 7108768

Preview

Coordinates	7108768.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C93 H85 Ag6 Cl3 F36 N12 O24 P6
Calculated formula	C92 H84 Ag6 F36 N12 O24 P6
Title of publication	Anion-driven self-assembly: from discrete cages to infinite polycatenanes step by step
Authors of publication	Qihui Chen; Feilong Jiang; Daqiang Yuan; Lian Chen; Guangxun Lyu; Maochun Hong
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	719
a	32.769 ± 0.009 Å
b	44.126 ± 0.012 Å
c	24.11 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	34862 ± 16 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	8
Space group number	72
Hermann-Mauguin space group symbol	I b a m
Hall space group symbol	-I 2 2c
Residual factor for all reflections	0.1449
Residual factor for significantly intense reflections	0.1053
Weighted residual factors for significantly intense reflections	0.2883
Weighted residual factors for all reflections included in the refinement	0.3247
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
180191 (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 7/10/87.	7108768.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.	7108768.cif
70449	2012-12-24	cif/ Adding structures of 7108768, 7108769 via cif-deposit CGI script.	7108768.cif