Crystallography Open Database

Information card for entry 7109231

Preview

Coordinates	7109231.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H72 N5 O U
Calculated formula	C60 H72 N5 O U
SMILES	[U]123456([N](=C(C)c7[n]1c(ccc7)C(=[N]2c1c(cc(cc1C)C)C)C)c1c(cc(cc1C)C)C)(=Nc1ccccc1)(=Nc1ccccc1)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.O1CCCC1.c1(ccccc1)C
Title of publication	Multi-electron reduction facilitated by a trianionic pyridine(diimine) ligand
Authors of publication	Dennis P. Cladis; John J. Kiernicki; Phillip E. Fanwick; Suzanne C. Bart
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	4169
a	18.661 ± 0.0007 Å
b	22.0109 ± 0.0008 Å
c	26.2485 ± 0.0007 Å
α	90°
β	90.9021 ± 0.0018°
γ	90°
Cell volume	10780.1 ± 0.6 Å³
Cell temperature	150 ± 0.2 K
Ambient diffraction temperature	150 ± 0.2 K
Number of distinct elements	5
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	0.067
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.174
Weighted residual factors for all reflections included in the refinement	0.183
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CU-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288505 (current)	2023-12-22	Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name.	7109231.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7109231.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.	7109231.cif
82136	2013-04-25	cif/ Adding structures of 7109230, 7109231 via cif-deposit CGI script.	7109231.cif