Crystallography Open Database

Information card for entry 7105562

Preview

Coordinates	7105562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C108 H94 Cl2 Mn N6 O14 P2 Ru
Calculated formula	C108 H94 Cl2 Mn N6 O14 P2 Ru
Title of publication	Heterobimetallic porphyrin-based single-chain magnet constructed from manganese(iii)-porphyrin and trans-dicyanobis(acetylacetonato) ruthenate(iii) containing co-crystallized bulk anions and cations
Authors of publication	Zhang, Daopeng; Zhang, Li-Fang; Chen, Yuting; Wang, Hailong; Ni, Zhong-Hai; Wernsdorfer, Wolfgang; Jiang, Jianzhuang
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	20
Pages of publication	3550
a	10.5763 ± 0.0011 Å
b	12.3936 ± 0.0012 Å
c	20.44 ± 0.002 Å
α	85.583 ± 0.002°
β	77.824 ± 0.002°
γ	69.901 ± 0.002°
Cell volume	2459.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0674
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1404
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
180159 (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 7/10/55.	7105562.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.	7105562.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105562.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7105562.cif