Crystallography Open Database

Information card for entry 7105710

Preview

Coordinates	7105710.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C152 H142 Au8 F12 N2 O5 P10
Calculated formula	C152 H142 Au8 F12 N2 O5 P10
SMILES	[Au]123[Au]45[Au]67[Au]1([P](c1ccc([P]([Au]89[Au]%10([Au]%11([Au]8([P](c8ccc([P]6(c6ccccc6)c6ccccc6)cc8)(c6ccccc6)c6ccccc6)[C]9%10%11C(=O)c6ccccc6)[P](c6ccccc6)(c6ccccc6)c6ccc([P]4(c4ccccc4)c4ccccc4)cc6)[P](c4ccc([P]2(c2ccccc2)c2ccccc2)cc4)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1)(c1ccccc1)c1ccccc1)[C]357C(=O)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O(CC)CC.O(CC)CC.O(CC)CC.N#CC.N#CC
Title of publication	Assembly of the Audiphosphine helical cage molecules via alkynyl?4-methylydine ligand transformation (C152 H142 Au8 F12 N2 O5 P10 and C155 H112 Au8 Cl6 F12 O2 P10)
Authors of publication	Igor Koshevoy; Matti Haukka; Stanislav Selivanov; Sergey Tunik; Tapani Pakkanen
Journal of publication	Chem.Commun.
Year of publication	2010
Journal volume	46
Pages of publication	8926
a	15.7044 ± 0.0002 Å
b	15.9465 ± 0.0002 Å
c	17.4245 ± 0.0002 Å
α	69.282 ± 0.007°
β	75.031 ± 0.007°
γ	63.004 ± 0.006°
Cell volume	3611.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0308
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0552
Weighted residual factors for all reflections included in the refinement	0.0575
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
180161 (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 7/10/57.	7105710.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.	7105710.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105710.cif
7477	2011-01-18	cif/7/ Updating (redepositing) the rest of the series-7 files that had non-ASCII symbols in them. Hopefully these are the last instances of non-ASCII text creeped into COD (the new cif-tools should cnvert non-ASCII symbols into XML entities or flag them as errors).	7105710.cif
3848	2010-11-26	../uploads/cif-deposit/cod/cif Adding structures of 7105710, 7105711 via cif-deposit CGI script.	7105710.cif