Crystallography Open Database

Information card for entry 7109542

Preview

Coordinates	7109542.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C352 H368 Cl16 Co32 N56 O32 S32
Calculated formula	C351.988 H367.988 Cl16 Co32 N56 O32 S32
Title of publication	A tetragonal prismatic {Co32} nanocage based on thiacalixarene
Authors of publication	Yanfeng Bi; Shentang Wang; Mei Liu; Shangchao Du; Wuping Liao
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	6785
a	39.7452 ± 0.0014 Å
b	31.0576 ± 0.0012 Å
c	32.6515 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	40305 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	71
Hermann-Mauguin space group symbol	I m m m
Hall space group symbol	-I 2 2
Residual factor for all reflections	0.0971
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.2185
Weighted residual factors for all reflections included in the refinement	0.2316
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
211196 (current)	2018-09-27	cod/ Removing the _chemical_name_common and _chemical_name_systematic data items that contained the summary chemical formula instead of the chemical name from 6249 entries.	7109542.cif
180199	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 7/10/95.	7109542.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.	7109542.cif
86391	2013-07-04	cif/ Adding structures of 7109542 via cif-deposit CGI script.	7109542.cif