Crystallography Open Database

Information card for entry 7105225

Preview

Coordinates	7105225.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(LNi2)_4DMSO
Formula	C48 H48 N4 Ni2 O10 S4
Calculated formula	C48 H48 N4 Ni2 O10 S4
SMILES	c12c3c(ccc1)C=[N]1[Ni]4(Oc5c(C=[N]4c4c1cccc4)cccc5Oc1c4c(ccc1)C=[N]1c5ccccc5[N]5[Ni]1(O4)Oc1c(C=5)cccc1O2)O3.O=S(C)C.S(C)(=O)C.O=S(C)C.O=S(C)C
Title of publication	Highly efficient regulation of cation recognition and promotion of self-assembly by metalation of a macrocyclic bis(N2O2) ligand with nickel(II).
Authors of publication	Akine, Shigehisa; Utsuno, Fumihiko; Nabeshima, Tatsuya
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	7
Pages of publication	1029 - 1031
a	11.2439 ± 0.0008 Å
b	11.7378 ± 0.0008 Å
c	11.7488 ± 0.0009 Å
α	63.321 ± 0.0018°
β	66.059 ± 0.002°
γ	60.3036 ± 0.0016°
Cell volume	1169.48 ± 0.15 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0546
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1345
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180156 (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 7/10/52.	7105225.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.	7105225.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105225.cif
1006	2010-02-21	cif/7/ Adding data extracted in Chem-Comm-2010_6-8/ processing directory.	7105225.cif