Crystallography Open Database

Information card for entry 7105495

Preview

Coordinates	7105495.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H70 B2 F44 N4 Ti2
Calculated formula	C96 H70 B2 F44 N4 Ti2
SMILES	[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(c(c(c1F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.c1(c(cccc1F)F)C(=N[Ti]12345([c]6([c]4([c]3([c]2([c]16C)C)C)C)C)[CH3][Ti]1234(N=C(c6c(cccc6F)F)N(C(C)C)C(C)C)([c]6([c]4([c]3([c]2([c]16C)C)C)C)C)[CH3]5)N(C(C)C)C(C)C.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(c(c(c1F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
Title of publication	Synthesis, solid state and DFT structure and olefin polymerization capability of a unique base-free dimeric methyl titanium dication
Authors of publication	Ijpeij, Edwin G.; Coussens, Betty; Zuideveld, Martin A.; van Doremaele, Gerard H. J.; Mountford, Philip; Lutz, Martin; Spek, Anthony L.
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	19
Pages of publication	3339 - 3341
a	13.1212 ± 0.0004 Å
b	13.2408 ± 0.0003 Å
c	18.564 ± 0.0003 Å
α	105.738 ± 0.001°
β	105.857 ± 0.002°
γ	96.491 ± 0.002°
Cell volume	2924.54 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1335
Weighted residual factors for all reflections included in the refinement	0.1388
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
180158 (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 7/10/54.	7105495.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.	7105495.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105495.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7105495.cif