Crystallography Open Database

Information card for entry 7108050

Preview

Coordinates	7108050.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H108 N36 Ni4 O36
Calculated formula	C48 H108 N36 Ni4 O36
Title of publication	Reversible structural switch in the nano-cavity of crystalline metallo-macrocycles with smooth ligand exchange by non-coordinating guest stimuli
Authors of publication	Ryosuke Miyake; Mitsuhiko Shionoya
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	7553
a	14.694 ± 0.004 Å
b	14.694 ± 0.004 Å
c	19.014 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	4105 ± 3 Å³
Cell temperature	333 K
Ambient diffraction temperature	333 K
Number of distinct elements	5
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.1988
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.1108
Goodness-of-fit parameter for all reflections included in the refinement	0.941
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180184 (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 7/10/80.	7108050.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.	7108050.cif
61494	2012-07-05	cif/ Adding structures of 7108037, 7108038, 7108039, 7108040, 7108041, 7108042, 7108043, 7108044, 7108045, 7108046, 7108047, 7108048, 7108049, 7108050, 7108051, 7108052 via cif-deposit CGI script.	7108050.cif