Crystallography Open Database

Information card for entry 7110093

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Coordinates	7110093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C188 H231 Cl8 N39 O39 S8 Zn8
Calculated formula	C128 H96 Cl8 N24 O24 S8 Zn8
SMILES	[Zn]12345OC(=[N]6[Zn]7(SC(=[N]46)NC(=[O]1)c1ccccc1)SC1=[N]4[Zn]68(OC(=[N]74)COc4ccc(Cl)cc4)(OC(=[N]1)c1ccccc1)OC(=[N]1[Zn]4(SC(=[N]81)NC(=[O]6)c1ccccc1)SC1=[N]6[Zn]78(OC(=[N]46)COc4ccc(Cl)cc4)([O]=C(N1)c1ccccc1)OC(=[N]1[Zn]4(SC(=[N]81)NC(=[O]7)c1ccccc1)SC1=[N]6[Zn]78(OC(=[N]46)COc4ccc(Cl)cc4)([O]=C(N1)c1ccccc1)OC(=[N]1[Zn]4(SC(=[N]81)NC(=[O]7)c1ccccc1)SC(=[N]5[N]4=C(O2)COc1ccc(Cl)cc1)NC(=[O]3)c1ccccc1)COc1ccc(Cl)cc1)COc1ccc(Cl)cc1)COc1ccc(Cl)cc1)COc1ccc(Cl)cc1
Title of publication	An electron-deficient metallocavitand with an unusual selectivity towards substituted benzene derivatives during co-crystallizations
Authors of publication	Chang-Cang Huang; Jian-Jun Liu; Yong Chen; Mei-Jin Lin
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	11512
a	18.823 ± 0.004 Å
b	19.042 ± 0.004 Å
c	31.313 ± 0.006 Å
α	96.46 ± 0.03°
β	102.02 ± 0.03°
γ	90.42 ± 0.03°
Cell volume	10902 ± 4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1192
Residual factor for significantly intense reflections	0.0803
Weighted residual factors for significantly intense reflections	0.2066
Weighted residual factors for all reflections included in the refinement	0.2294
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
180214 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/00.	7110093.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.	7110093.cif
91034	2013-12-03	cif/ Adding structures of 7110092, 7110093, 7110094, 7110095, 7110096, 7110097, 7110098 via cif-deposit CGI script.	7110093.cif