Crystallography Open Database

Information card for entry 7110069

Preview

Coordinates	7110069.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C108 H90 Cl16 Fe2 N14 O22 S4
Calculated formula	C108 H90 Cl16 Fe2 N14 O22 S4
SMILES	N#CC.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.c1c2c3cccc(c3)c3[n]4c(sc3)c3[n]5c(c6[n](cccc6)[Fe]6745[n]4ccccc4c4cccc([n]64)c4[n]7c(cs4)c4cccc(c4)c4cc(cc(c4OCCOCCOC)c4cccc(c4)c4[n]5c(sc4)c4[n]6c(c7[n](cccc7)[Fe]7856[n]5ccccc5c5cccc([n]75)c5[n]8c(cs5)c5cccc(c5)c(cc1C)c2OCCOCCOC)ccc4)C)ccc3.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.N#CC.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Self-assembly of a heteroleptic one-dimensional chain comprising different dinuclear meso-helicates in the solid-state
Authors of publication	Jasmine M. Cross; Rebecca V. Fennessy; Lindsay P. Harding; Craig R. Rice; Michaele J. Hardie; Christopher Slater
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	11290
a	11.7211 ± 0.0006 Å
b	13.4503 ± 0.0008 Å
c	21.2922 ± 0.0012 Å
α	104.093 ± 0.001°
β	96.295 ± 0.001°
γ	110.167 ± 0.001°
Cell volume	2986.2 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1243
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.1324
Weighted residual factors for all reflections included in the refinement	0.1594
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7110069.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7110069.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.	7110069.cif
90797	2013-11-18	cif/ Adding structures of 7110069, 7110070, 7110071 via cif-deposit CGI script.	7110069.cif