Crystallography Open Database

Information card for entry 7107020

Preview

Coordinates	7107020.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C73.5 H92 Cr2 F6 N4
Calculated formula	C56 H72 Cr2 F6 N4
SMILES	[Cr]1234[Cr]5(N(c6c(cccc6C(C)C)C(C)C)C(C=[N]2c2c(cccc2C(C)C)C(C)C)[C]4(=[C]35C(F)(F)F)C(F)(F)F)N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C
Title of publication	Reactions of a quintuply bonded chromium dimer with alkynes
Authors of publication	Jingmei Shen; Glenn P. A. Yap; Jan-Philipp Werner; Klaus H.Theopold
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	12191
a	28.416 ± 0.005 Å
b	23.911 ± 0.004 Å
c	21.946 ± 0.004 Å
α	90°
β	104.553 ± 0.004°
γ	90°
Cell volume	14433 ± 4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
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	0.101
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1256
Weighted residual factors for all reflections included in the refinement	0.1377
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7107020.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.	7107020.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7107020.cif
29441	2011-11-03	../uploads/cif-deposit/cod/cif Adding structures of 7107016, 7107017, 7107018, 7107019, 7107020 via cif-deposit CGI script.	7107020.cif