Crystallography Open Database

Information card for entry 7109789

Preview

Coordinates	7109789.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H40 F12 N6 P2 Pb S2
Calculated formula	C32 H40 F12 N6 P2 Pb S2
Title of publication	[Pb(Tab)2(4,4'-bipy)](PF6)2: two-step ambient temperature quantitative solid-state synthesis, structure and dielectric properties
Authors of publication	Wang, Fan; Ni, Chun-Yan; Liu, Quan; Li, Fu-Ling; Shi, Jing; Li, Hong-Xi; Lang, Jian-Ping
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2013
Journal volume	49
Journal issue	81
Pages of publication	9248 - 9250
a	41.814 ± 0.008 Å
b	8.942 ± 0.0016 Å
c	22.936 ± 0.005 Å
α	90°
β	105.692 ± 0.004°
γ	90°
Cell volume	8256 ± 3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
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	0.051
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	1.174
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
210993 (current)	2018-09-15	cif/7/ Updating bibliography in entries 7116512, 7109789.	7109789.cif
180203	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 7/10/97.	7109789.cif
131633	2015-02-10	cif/7/10/97/ (robertas@burundukas) Fixing CIF 7109789, that was misaligned due to missing semicolons. After inspecting the file, 2 datablocks were found. The second data block was left in the original CIF 7109789 and the first data block was manually uploaded as a different CIF 7116512.	7109789.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.	7109789.cif
88487	2013-09-20	cif/ Adding structures of 7109789 via cif-deposit CGI script.	7109789.cif