Crystallography Open Database

Information card for entry 7106566

Preview

Coordinates	7106566.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Common name	Ar'Ga(CH2CH2)2GaAr'
Formula	C64 H82 Ga2
Calculated formula	C64 H82 Ga2
SMILES	[Ga]1(c2c(cccc2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)CC[Ga](c2c(cccc2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)CC1
Title of publication	Activation of olefins with low-valent gallium compounds under ambient conditions
Authors of publication	Christine A. Caputo; Zhongliang Zhu; Zachary D. Brown; James C. Fettinger; Philip P. Power; 'Philip Power
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	7506
a	13.9322 ± 0.001 Å
b	10.4139 ± 0.0008 Å
c	39.129 ± 0.003 Å
α	90°
β	98.865 ± 0.001°
γ	90°
Cell volume	5609.4 ± 0.7 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1002
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1452
Weighted residual factors for all reflections included in the refinement	0.165
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
202017 (current)	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7106566.cif
180169	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 7/10/65.	7106566.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.	7106566.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106566.cif
21532	2011-06-23	../uploads/cif-deposit/cod/cif Adding structures of 7106564, 7106565, 7106566 via cif-deposit CGI script.	7106566.cif