Crystallography Open Database

Information card for entry 7105680

Preview

Coordinates	7105680.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H62 N4 P2 S2 Si4 Ta2
Calculated formula	C49 H62 N4 P2 S2 Si4 Ta2
SMILES	C1[Si](C)(C)N(c2ccccc2)[Ta]2345(N(c6ccccc6)[Si](C[P]12c1ccccc1)(C)C)C[Ta]125(N(c5ccccc5)[Si](C[P]2(C[Si](C)(C)N1c1ccccc1)c1ccccc1)(C)C)(S3)S4
Title of publication	Complete disassembly of carbon disulfide by a ditantalum complex
Authors of publication	Joachim Ballmann; Alyssa Yeo; Bruce MacKay; Sabine van Rjit; Brian Patrick; Michael Fryzuk
Journal of publication	Chem.Commun.
Year of publication	2010
Journal volume	46
Pages of publication	8794
a	21.9524 ± 0.0008 Å
b	21.7688 ± 0.0009 Å
c	24.637 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	11773.5 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0922
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
180160 (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 7/10/56.	7105680.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.	7105680.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105680.cif
3826	2010-11-24	../uploads/cif-deposit/cod/cif Adding structures of 7105680, 7105681 via cif-deposit CGI script.	7105680.cif