Crystallography Open Database

Information card for entry 7108092

Preview

Coordinates	7108092.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C99 H75 Cl6 N10 Tb
Calculated formula	C90 H58 Cl6 N8 Tb
Title of publication	Proton-induced switching of the single molecule magnetic properties of a porphyrin based TbIII double-decker complex
Authors of publication	Daisuke Tanaka; Tomoko Inose; Hirofumi Tanaka; Sunri Lee; Naoto Ishikawa; Takuji Ogawa
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	7796
a	14.6111 ± 0.0012 Å
b	14.6111 ± 0.0012 Å
c	19.3957 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	4140.7 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	139
Hermann-Mauguin space group symbol	I 4/m m m
Hall space group symbol	-I 4 2
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	1.125
Diffraction radiation wavelength	0.71075 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.	7108092.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.	7108092.cif
63760	2012-08-09	cif/ Adding structures of 7108091, 7108092 via cif-deposit CGI script.	7108092.cif