Crystallography Open Database

Information card for entry 7108552

Preview

Coordinates	7108552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H102 Co2 K2 N6 O4 Si4
Calculated formula	C60 H102 Co2 K2 N6 O4 Si4
Title of publication	Probing the redox non-innocence of dinuclear, three-coordinate Co(II) nindigo complexes: not simply beta-diketiminate variants
Authors of publication	Skye Fortier; Octavio Gonzalez-del Moral; Chun-Hsing Chen; Maren Pink; Daniel J. Mindiola; Kenneth G. Caulton
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	11082
a	13.3587 ± 0.0014 Å
b	12.8112 ± 0.0014 Å
c	20.986 ± 0.002 Å
α	90°
β	105.108 ± 0.002°
γ	90°
Cell volume	3467.4 ± 0.6 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for all reflections	0.086
Weighted residual factors for significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.086
Goodness-of-fit parameter for all reflections included in the refinement	0.9911
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7108552.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.	7108552.cif
68325	2012-10-24	cif/ Adding structures of 7108552, 7108553, 7108554 via cif-deposit CGI script.	7108552.cif