Crystallography Open Database

Information card for entry 7108560

Preview

Coordinates	7108560.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H26 Zr
Calculated formula	C19 H26 Zr
SMILES	[Zr]123456789%10%11([cH]%12[cH]1[cH]2[cH]3[cH]4%12)([cH]1[cH]5[cH]6[cH]7[cH]81)[CH2]=[C]%11([CH]%10=[CH]9C(C)(C)C)C
Title of publication	Splitting of dihydrogen by five-membered zirconacycloallenoids: a novel pathway to conjugated diene zirconocene complexes
Authors of publication	Bender, Georg; Kehr, Gerald; Daniliuc, Constantin G.; Dao, Quang Minh; Ehrlich, Stephan; Grimme, Stefan; Erker, Gerhard
Journal of publication	Chemical Communications
Year of publication	2012
Journal volume	48
Journal issue	90
Pages of publication	11085 - 11087
a	16.5305 ± 0.0005 Å
b	8.3871 ± 0.0003 Å
c	25.2496 ± 0.0008 Å
α	90°
β	105.052 ± 0.001°
γ	90°
Cell volume	3380.57 ± 0.19 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0463
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0891
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
201204 (current)	2017-09-25	cif/7/10/85/ Updating bibliography in entry 7108560.	7108560.cif
180189	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 7/10/85.	7108560.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.	7108560.cif
68329	2012-10-24	cif/ Adding structures of 7108560 via cif-deposit CGI script.	7108560.cif