Crystallography Open Database

Information card for entry 7105286

Preview

Coordinates	7105286.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C125 H152 Cl10 N6 O15 Pd
Calculated formula	C125 H148 Cl10 N6 O16 Pd
SMILES	[Pd]12([n]3c4cccc3C(=O)N1Cc1ccc(OCCOCCOCCOCCOc3ccc(cc3)CN2C4=O)cc1)[n]1c(cccc1/C=C\1N(C(=O)OC1)c1ccc(cc1)C(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)/C=C\1N(C(=O)OC1)c1ccc(cc1)C(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.OC.OC.OC.OC.O
Title of publication	Successive catalytic reactions specific to Pd-based rotaxane complexes as a result of wheel translation along the axle.
Authors of publication	Miyagawa, Norihito; Watanabe, Masahiro; Matsuyama, Takanori; Koyama, Yasuhito; Moriuchi, Toshiyuki; Hirao, Toshikazu; Furusho, Yoshio; Takata, Toshikazu
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	11
Pages of publication	1920 - 1922
a	14.624 ± 0.005 Å
b	19.851 ± 0.016 Å
c	23.822 ± 0.004 Å
α	85.3 ± 0.03°
β	79.42 ± 0.03°
γ	69.09 ± 0.04°
Cell volume	6349 ± 6 Å³
Cell temperature	223.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.282
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	7105286.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.	7105286.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105286.cif
1039	2010-03-16	cif/7/ Adding data for Chem-Comm-2010_09-11/ deposition.	7105286.cif