Crystallography Open Database

Information card for entry 7109864

Preview

Coordinates	7109864.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H70 Dy2 Fe2 N14 O20
Calculated formula	C72 H70 Dy2 Fe2 N14 O20
SMILES	C1C[O]2[Dy]345678([N]1(CC[O]4[Fe]149([OH]3[Fe]3%102([O]=C(c2ccc(cc2)C#N)O6)[O]=C(O[Dy]26%11%12([N](CC[O]42)(CC[O]%106)CC[OH]%11)([OH]13)([O]=C(c1ccc(cc1)C#N)O9)[O]=C(c1ccc(cc1)C#N)O%12)c1ccc(cc1)C#N)[O]=C(O8)c1ccc(cc1)C#N)CC[OH]5)[O]=C(c1ccc(cc1)C#N)O7.C(#N)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C
Title of publication	Para versus meta ligand substituents as a means of directing magnetic anisotropy in Fe2Dy2 coordination clusters
Authors of publication	Amer Baniodeh; Valeriu Mereacre; Nicola Magnani; Yanhua Lan; Juliusz A. Wolny; Volker Schunemann; Christopher E. Anson; Annie K. Powell
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	9666
a	11.9912 ± 0.0006 Å
b	12.8733 ± 0.0007 Å
c	14.5474 ± 0.0008 Å
α	70.567 ± 0.004°
β	79.101 ± 0.004°
γ	67.143 ± 0.004°
Cell volume	1946.78 ± 0.19 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0318
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0579
Weighted residual factors for all reflections included in the refinement	0.0593
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
180204 (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 7/10/98.	7109864.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.	7109864.cif
88573	2013-09-30	cif/ Adding structures of 7109864, 7109865, 7109866, 7109867 via cif-deposit CGI script.	7109864.cif