Crystallography Open Database

Information card for entry 7107951

Preview

Coordinates	7107951.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H85 Dy3 N10 O12 S4
Calculated formula	C52 H77 Dy3 N10 O12 S4
Title of publication	Macrocyclic ligand encapsulating dysprosium triangles: axial ligands perturbed magnetic dynamics
Authors of publication	Shuang-Yan Lin; Yun-Nan Guo; Yang Guo; Lang Zhao; Peng Zhang; Hongshan Ke; Jinkui Tang
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	6924
a	16.9137 ± 0.0012 Å
b	16.8688 ± 0.0012 Å
c	29.163 ± 0.002 Å
α	90°
β	90.316 ± 0.001°
γ	90°
Cell volume	8320.5 ± 1 Å³
Cell temperature	185 ± 2 K
Ambient diffraction temperature	185 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1408
Residual factor for significantly intense reflections	0.0805
Weighted residual factors for significantly intense reflections	0.2235
Weighted residual factors for all reflections included in the refinement	0.2584
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
180183 (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 7/10/79.	7107951.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.	7107951.cif
60904	2012-06-19	cif/ Adding structures of 7107950, 7107951 via cif-deposit CGI script.	7107951.cif