Crystallography Open Database

Information card for entry 7109300

Preview

Coordinates	7109300.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H141 B4 Cu14 I14 Mo4 N35 S12
Calculated formula	C82 H141 B4 Cu14 I14 Mo4 N35 S12
Title of publication	[PyH][{TpMo(mu3-S)4Cu3}4(mu12-I)]: a unique tetracubane cluster derived from the S-S bond cleavage and the iodide template effects and its enhanced NLO performances
Authors of publication	Zhen-Hong Wei; Chun-Yan Ni; Hong-Xi Li; Zhi-Gang Ren; Zhen-Rong Sun; Jian-Ping Lang
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	4836
a	21.451 ± 0.004 Å
b	14.204 ± 0.003 Å
c	17.038 ± 0.003 Å
α	90°
β	124.8 ± 0.03°
γ	90°
Cell volume	4263 ± 2 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	8
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0517
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	0.944
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
180197 (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 7/10/93.	7109300.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.	7109300.cif
85307	2013-05-06	cif/ Adding structures of 7109300, 7109301 via cif-deposit CGI script.	7109300.cif