Crystallography Open Database

Information card for entry 7109393

Preview

Coordinates	7109393.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C109 H103 Cu4 F24 N37 O34 S8
Calculated formula	C106 H94 Cu4 F24 N34 O28 S8
SMILES	c1(c2ccccc2)[n]2c3cc4[n]1[Cu]156([N](=Cc7cccc[n]17)N4C)[n]1c(c4ccccc4)[n]4c(cc1N(C)[N]5=Cc1cccc[n]61)N(C)[N]1=Cc5cccc[n]5[Cu]5641[n]1c(c4ccccc4)[n]4c(cc1N(C)[N]5=Cc1cccc[n]61)N(C)[N]1=Cc5cccc[n]5[Cu]5641[n]1c(c4ccccc4)[n]4c(cc1N(C)[N]5=Cc1cccc[n]61)N(C)[N]1=Cc5cccc[n]5[Cu]5241[N](=Cc1cccc[n]51)N3C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].CN(=O)=O.CN(=O)=O
Title of publication	Grid-double-helicate interconversion
Authors of publication	Adrian-Mihail Stadler; Christophe Burg; Juan Ramirez; Jean-Marie Lehn
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	5733
a	17.5751 ± 0.001 Å
b	44.611 ± 0.003 Å
c	19.336 ± 0.0012 Å
α	90°
β	111.063 ± 0.001°
γ	90°
Cell volume	14147.3 ± 1.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1256
Residual factor for significantly intense reflections	0.092
Weighted residual factors for significantly intense reflections	0.2495
Weighted residual factors for all reflections included in the refinement	0.2745
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
180197 (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 7/10/93.	7109393.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.	7109393.cif
86300	2013-05-31	cif/ Adding structures of 7109393 via cif-deposit CGI script.	7109393.cif