Crystallography Open Database

Information card for entry 7108387

Preview

Coordinates	7108387.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2TMS4-TBQ.2C60.1.25toluene.0.75benzene
Formula	C221.25 H110.5 Si8
Calculated formula	C221.25 H110.5 Si8
Title of publication	Co-crystals of tetrabenzoquadrannulene and C60: application of the sphere in a cone model
Authors of publication	Benjamin T. King; Marilyn M. Olmstead; Kim K. Baldridge; Bharat Kumar; Alan L. Balch; Jafar Attar Gharamaleki
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	9882
a	40.4567 ± 0.0012 Å
b	13.2186 ± 0.0004 Å
c	26.4512 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	14145.6 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1105
Residual factor for significantly intense reflections	0.0919
Weighted residual factors for significantly intense reflections	0.2336
Weighted residual factors for all reflections included in the refinement	0.2522
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7108387.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.	7108387.cif
66705	2012-09-13	cif/ Adding structures of 7108387 via cif-deposit CGI script.	7108387.cif