Crystallography Open Database

Information card for entry 7109270

Preview

Coordinates	7109270.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H112 Al2 N4
Calculated formula	C88 H112 Al2 N4
SMILES	[Al@]12(N([C@](C(=[N]1c1c(cccc1C(C)C)C(C)C)C)(C)C(=C2)c1ccc(cc1)C)c1c(cccc1C(C)C)C(C)C)[Al@@]12N([C@](C(=[N]1c1c(cccc1C(C)C)C(C)C)C)(C)C(=C2)c1ccc(cc1)C)c1c(cccc1C(C)C)C(C)C.Cc1ccccc1.Cc1ccccc1.[Al@@]12(N([C@@](C(=[N]1c1c(cccc1C(C)C)C(C)C)C)(C)C(=C2)c1ccc(cc1)C)c1c(cccc1C(C)C)C(C)C)[Al@]12N([C@@](C(=[N]1c1c(cccc1C(C)C)C(C)C)C)(C)C(=C2)c1ccc(cc1)C)c1c(cccc1C(C)C)C(C)C.Cc1ccccc1.Cc1ccccc1
Title of publication	Activation of alkynes by an alpha-diimine-stabilized Al-Al-bonded compound: insertion into the Al-Al bond or cycloaddition to AlN2C2 rings
Authors of publication	Yanxia Zhao; Yanyan Liu; Yibo Lei; Biao Wu; Xiao-Juan Yang
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	4546
a	19.133 ± 0.004 Å
b	18.651 ± 0.004 Å
c	20.965 ± 0.005 Å
α	90°
β	95.545 ± 0.003°
γ	90°
Cell volume	7446 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.098
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
180196 (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 7/10/92.	7109270.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.	7109270.cif
82863	2013-04-30	cif/ Adding structures of 7109268, 7109269, 7109270 via cif-deposit CGI script.	7109270.cif