Crystallography Open Database

Information card for entry 7107855

Preview

Coordinates	7107855.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[K-(2,2,2-crypt)][(As3C2H2)Ru(Me-allyl)2]
Formula	C28 H52 As3 K N2 O6 Ru
Calculated formula	C28 H52 As3 K N2 O6 Ru
SMILES	[As]12[CH]3=[CH]4[As]5=[As]1[Ru]162345([CH2]=[C]1(C6)C)CC(=C)C.[K]1234567[N]89CC[O]2CC[O]3CC[N]1(CC[O]5CC[O]4CC8)CC[O]7CC[O]6CC9
Title of publication	Synthesis of 1,2,3-tripnictolide anions by reaction of group 15 Zintl ions with acetylene. Isolation of [E/3C/2H/2]^-^ (E = P, As) and preliminary reactivity studies
Authors of publication	Robert S. P. Turbervill; Jose M. Goicoechea
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	6100
a	11.7391 ± 0.0001 Å
b	17.4228 ± 0.0001 Å
c	18.6466 ± 0.0001 Å
α	90°
β	107.681 ± 0.001°
γ	90°
Cell volume	3633.6 ± 0.05 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0185
Residual factor for significantly intense reflections	0.018
Weighted residual factors for significantly intense reflections	0.0494
Weighted residual factors for all reflections included in the refinement	0.0498
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
192782 (current)	2017-03-02	cod/ (antanas@echidna.ibt.lt) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5004). The correction was mainly focused on removing misspelt versions of the '_publ_contact_author' loop data items.	7107855.cif
180182	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 7/10/78.	7107855.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.	7107855.cif
58173	2012-05-25	cif/ Adding structures of 7107851, 7107852, 7107853, 7107854, 7107855 via cif-deposit CGI script.	7107855.cif