Crystallography Open Database

Information card for entry 7106108

Preview

Coordinates	7106108.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H55 Cl12 N12 O11.5
Calculated formula	C62.01 H52.03 Cl12 N12 O11.5
Title of publication	A remarkably flexible and selective receptor for Ba2+ amplified from a hydrazone dynamic combinatorial library
Authors of publication	Jorg M. Klein; Vittorio Saggiomo; Lisa Reck; Mary McPartlin; G. Dan Pantos; Ulrich Luning; Jeremy K. M. Sanders
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	3371
a	14.445 ± 0.003 Å
b	16.454 ± 0.003 Å
c	16.977 ± 0.003 Å
α	67.62 ± 0.03°
β	73.33 ± 0.03°
γ	86.05 ± 0.03°
Cell volume	3570.6 ± 1.5 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0833
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for significantly intense reflections	0.192
Weighted residual factors for all reflections included in the refinement	0.1992
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
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.	7106108.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.	7106108.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106108.cif
16271	2011-03-22	../uploads/cif-deposit/cod/cif Adding structures of 7106108 via cif-deposit CGI script.	7106108.cif