Crystallography Open Database

Information card for entry 7105735

Preview

Coordinates	7105735.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(Cp*)Ir(2-bzpy)NO3]
Formula	C22 H23 Ir N2 O4
Calculated formula	C22 H23 Ir N2 O4
Title of publication	Iridium(III) Molecular Catalysts for Water Oxidation: the Simpler the Faster
Authors of publication	Arianna Savini; Gianfranco Bellachioma; Gianluca Ciancaleoni; Cristiano Zuccaccia; Daniele Zuccaccia; Alceo Macchioni
Journal of publication	Chem.Commun.
Year of publication	2010
Journal volume	46
Pages of publication	9218
a	14.112 ± 0.007 Å
b	9.453 ± 0.005 Å
c	15.848 ± 0.006 Å
α	90°
β	101.606 ± 0.008°
γ	90°
Cell volume	2070.9 ± 1.7 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0689
Weighted residual factors for all reflections included in the refinement	0.0769
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180161 (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 7/10/57.	7105735.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7105735.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.	7105735.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105735.cif
3888	2010-12-07	../uploads/cif-deposit/cod/cif Adding structures of 7105735 via cif-deposit CGI script.	7105735.cif