Crystallography Open Database

Information card for entry 7103717

Preview

Coordinates	7103717.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C100 H122 Cl8 Mn4 N44 O63
Calculated formula	C100 H108 Cl8 Mn4 N44 O63
Title of publication	Synthesis of ionisable [2 × 2] grid-type metallo-arrays and reversible protonic modulation of the optical properties of the [CoII4L4]8+ species
Authors of publication	Ruben, Mario; Lehn, Jean-Marie; Vaughan, Gavin
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	12
Pages of publication	1338 - 1339
a	17.7576 ± 0.0012 Å
b	17.9133 ± 0.0012 Å
c	24.647 ± 0.0015 Å
α	80.381 ± 0.003°
β	84.562 ± 0.003°
γ	70.98 ± 0.003°
Cell volume	7301.1 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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 all reflections	0.1392
Residual factor for significantly intense reflections	0.1155
Weighted residual factors for significantly intense reflections	0.2766
Weighted residual factors for all reflections included in the refinement	0.2902
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.42753 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
213973 (current)	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7103717.cif
210611	2018-09-09	cif/7/ Updating bibliography in entries 7103717, 7113718. Marking entry 7113718 as a duplicate of entry 7103717.	7103717.cif
180140	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 7/10/37.	7103717.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.	7103717.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7103717.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7103717.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	7103717.cif