Crystallography Open Database

Information card for entry 7107216

Preview

Coordinates	7107216.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H58 Dy2 N4 O12
Calculated formula	C90 H58 Dy2 N4 O12
SMILES	C1(c2c3ccccc3ccc2)=[O][Dy]2345([O]=C(O5)c5c6c(ccc5)cccc6)([n]5cccc6c5c5[n]2cccc5cc6)[O]=C(c2c5c(cccc5)ccc2)O[Dy]25(O1)([O]=C(O5)c1c5c(ccc1)cccc5)([n]1c5c(ccc6ccc[n]2c56)ccc1)([O]=C(c1c2ccccc2ccc1)O4)[O]=C(c1c2c(cccc2)ccc1)O3
Title of publication	The application of single-crystal-to-single-crystal transformation towards adjustable SMM properties
Authors of publication	Yu-mei Song; Feng Luo; Ming-biao Luo; Zhen-wei Liao; Gong-ming Sun; Xiao-zhao Tian; Yan Zhu; Zi-Jun Yuan; Shu-juan Liu; Wen-yuan Xu; Xue-feng Feng
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	1006
a	12.1869 ± 0.0003 Å
b	12.7681 ± 0.0003 Å
c	13.102 ± 0.0004 Å
α	88.617 ± 0.002°
β	62.322 ± 0.001°
γ	80.683 ± 0.002°
Cell volume	1778.57 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0252
Residual factor for significantly intense reflections	0.0212
Weighted residual factors for significantly intense reflections	0.0476
Weighted residual factors for all reflections included in the refinement	0.0487
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
180176 (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 7/10/72.	7107216.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.	7107216.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7107216.cif
31997	2012-01-11	../uploads/cif-deposit/cod/cif Adding structures of 7107213, 7107214, 7107215, 7107216 via cif-deposit CGI script.	7107216.cif