Crystallography Open Database

Information card for entry 7109812

Preview

Coordinates	7109812.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	μ-Hexafluorosilicato-tetrakis[μ-1,3-bis(pyridazin-4-yl)benzene- κ^2^N^2^:N^2'^]-diaquadicopper(II) bis-hexafluorophosphate, solvate with 4 chloroform
Formula	C60 H48 Cl12 Cu2 F18 N16 O2 P2 Si
Calculated formula	C56 H44 Cu2 F18 N16 O2 P2 Si
SMILES	c1c2ccn[n]1[Cu]134([F][Si]([F][Cu]([n]5cc(ccn5)c5cc(c6c[n]1ncc6)ccc5)([n]1cc(ccn1)c1cc2ccc1)([n]1nccc(c1)c1cc(c2c[n]4ncc2)ccc1)([n]1nccc(c1)c1cc(c2c[n]3ncc2)ccc1)[OH2])(F)(F)(F)F)[OH2].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Self-assembly cavitand precisely recognizing hexafluorosilicate: a concerted action of two coordination and twelve CHF bonds
Authors of publication	Anna S. Degtyarenko; Eduard B. Rusanov; Antonio Bauza; Antonio Frontera; Harald Krautscheid; Alexander N. Chernega; Andriy A. Mokhire; Konstantin V. Domasevitch
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	9018
a	12.612 ± 0.0009 Å
b	12.6185 ± 0.0007 Å
c	25.342 ± 0.002 Å
α	90°
β	99.262 ± 0.009°
γ	90°
Cell volume	3980.5 ± 0.5 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	9
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0667
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1224
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	0.845
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
288505 (current)	2023-12-22	Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name.	7109812.cif
180204	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.	7109812.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.	7109812.cif
88513	2013-09-24	cif/ Adding structures of 7109807, 7109808, 7109809, 7109810, 7109811, 7109812, 7109813 via cif-deposit CGI script.	7109812.cif