Crystallography Open Database

Information card for entry 7106141

Preview

Coordinates	7106141.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H82 N6 Ni O12
Calculated formula	C86 H82 N6 Ni O12
SMILES	c1([C@@H]2[N]3=Cc4cccc(c4O[Ni]43[N]([C@H]2c2ccccc2)=Cc2cccc(c2O4)C(=O)Nc2cccc(c2NC(=O)c2ccccc2OC)C(=O)OCCCCCC)C(=O)Nc2cccc(c2NC(=O)c2ccccc2OC)C(=O)OCCCCCC)ccccc1.c1c(cccc1)C.c1ccccc1C
Title of publication	Interplay between the diamine structure and absolute helicity in Nisalen metallofoldamers
Authors of publication	Zhenzhen Dong; Shi Bai; Glenn P. A. Yap; Joseph M. Fox
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	3781
a	16.527 ± 0.003 Å
b	16.527 ± 0.003 Å
c	27.868 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	7612 ± 3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.1141
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for significantly intense reflections	0.175
Weighted residual factors for all reflections included in the refinement	0.2354
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
180165 (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 7/10/61.	7106141.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.	7106141.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106141.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	7106141.cif
16306	2011-03-23	../uploads/cif-deposit/cod/cif Adding structures of 7106141 via cif-deposit CGI script.	7106141.cif