Crystallography Open Database

Information card for entry 7108708

Preview

Coordinates	7108708.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H96 Br4 N4 Zn2
Calculated formula	C78 H96 Br4 N4 Zn2
SMILES	C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Zn]1(Br)[Br][Zn](=C2N(C=CN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)(Br)[Br]1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
Title of publication	Metal-only Lewis pairs featuring unsupported Pt>M (M = Zn or Cd) dative bonds
Authors of publication	Mengtao Ma; Anastas Sidiropoulos; Lalrempuia Ralte; Andreas Stasch; Cameron Jones
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	48
a	10.707 ± 0.002 Å
b	12.313 ± 0.003 Å
c	16.081 ± 0.003 Å
α	70.83 ± 0.03°
β	88.76 ± 0.03°
γ	66.98 ± 0.03°
Cell volume	1829.1 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.071
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1103
Weighted residual factors for all reflections included in the refinement	0.1226
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
180191 (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 7/10/87.	7108708.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.	7108708.cif
69207	2012-12-04	cif/ Adding structures of 7108707, 7108708, 7108709, 7108710, 7108711 via cif-deposit CGI script.	7108708.cif