Crystallography Open Database

Information card for entry 7106731

Preview

Coordinates	7106731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C163 H177 Cl17 Fe N10 O22
Calculated formula	C163 H177 Cl17 Fe N10 O22
Title of publication	A redox-active [3]rotaxane capable of binding and electrochemically sensing chloride and sulfate anions
Authors of publication	Nicholas H. Evans; Christopher J. Serpell; Paul D. Beer
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	8775
a	16.141 ± 0.011 Å
b	21.623 ± 0.015 Å
c	24.192 ± 0.017 Å
α	96.343 ± 0.014°
β	93.555 ± 0.017°
γ	97.116 ± 0.004°
Cell volume	8303 ± 10 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.172
Residual factor for significantly intense reflections	0.1391
Weighted residual factors for all reflections	0.3271
Weighted residual factors for significantly intense reflections	0.2982
Weighted residual factors for all reflections included in the refinement	0.3271
Goodness-of-fit parameter for all reflections included in the refinement	0.9297
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
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.	7106731.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.	7106731.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106731.cif
24498	2011-08-25	../uploads/cif-deposit/cod/cif Adding structures of 7106731 via cif-deposit CGI script.	7106731.cif