Crystallography Open Database

Information card for entry 7107558

Preview

Coordinates	7107558.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1.DPEA
Formula	C92 H96 Cl6 N10 O Zn2
Calculated formula	C92 H96 Cl6 N10 O Zn2
Title of publication	Induction of supramolecular chirality in di-zinc(II) bisporphyrin via tweezer formation: synthesis, structure and rationalization of chirality
Authors of publication	Sanfaori Brahma; Sk. Asif Ikbal; Soumyajit Dey; Sankar Prasad Rath
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	4070
a	25.188 ± 0.005 Å
b	14.481 ± 0.003 Å
c	23.119 ± 0.004 Å
α	90°
β	101.694 ± 0.003°
γ	90°
Cell volume	8258 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1377
Residual factor for significantly intense reflections	0.0785
Weighted residual factors for significantly intense reflections	0.1722
Weighted residual factors for all reflections included in the refinement	0.2128
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
180179 (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 7/10/75.	7107558.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.	7107558.cif
50942	2012-04-02	../uploads/cif-deposit/cod/cif Adding structures of 7107558, 7107559 via cif-deposit CGI script.	7107558.cif