Crystallography Open Database

Information card for entry 7109071

Preview

Coordinates	7109071.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C1(32)-C90.NiOEP.2toluene
Formula	C140 H60 N4 Ni
Calculated formula	C140 H60 N4 Ni
Title of publication	Fullerenes without symmetry: crystallographic characterization of C1(30)‒C~90~ and C1(32)‒C~90~
Authors of publication	Wang, Hua; Mercado, Brandon Q.; Jin, Hongxiao; Wang, Zhimin; Jiang, An; Li, Ziyang; Beavers, Christine M.; Olmstead, Marilyn M.; Balch, Alan L.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2011
Journal volume	47
Pages of publication	2068 - 2070
a	25.2727 ± 0.0008 Å
b	15.3277 ± 0.0005 Å
c	20.9562 ± 0.0007 Å
α	90°
β	95.162 ± 0.002°
γ	90°
Cell volume	8084.9 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0935
Residual factor for significantly intense reflections	0.0777
Weighted residual factors for significantly intense reflections	0.2222
Weighted residual factors for all reflections included in the refinement	0.2416
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Duplicate of	7105961
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
210840 (current)	2018-09-11	cif/7/10/ Updating bibliography in entries 7105961-7105962, 7109071-7109072. Marking entries 7109071-7109072 as duplicates of entries 7105961-7105962.	7109071.cif
180194	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 7/10/90.	7109071.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.	7109071.cif
77593	2013-03-29	cif/ Adding structures of 7109071, 7109072 via cif-deposit CGI script.	7109071.cif