Crystallography Open Database

Information card for entry 7103913

Preview

Coordinates	7103913.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104 H102 Cl6 Cu12 N12 O28 V
Calculated formula	C104 H90 Cl6 Cu12 N12 O28 V
Title of publication	Encapsulation of paramagnetic 3d1-vanadium(IV) in an antiferromagnetically coupled dodecanuclear copper(II) cage
Authors of publication	Mukherjee, Arindam; Nethaji, Munirathinam; Chakravarty, Akhil R.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	24
Pages of publication	2978 - 2979
a	16.001 ± 0.003 Å
b	16.001 ± 0.003 Å
c	79.15 ± 0.04 Å
α	90°
β	90°
γ	120°
Cell volume	17552 ± 9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	7
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.0964
Residual factor for significantly intense reflections	0.0729
Weighted residual factors for significantly intense reflections	0.2191
Weighted residual factors for all reflections included in the refinement	0.2494
Goodness-of-fit parameter for all reflections included in the refinement	1.147
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210734 (current)	2018-09-10	cif/7/ Updating bibliography in entries 7103913, 7113607. Marking entry 7113607 as a duplicate of entry 7103913.	7103913.cif
180142	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 7/10/39.	7103913.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.	7103913.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7103913.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.	7103913.cif
919	2009-12-07	cif/7/ Fixing values that started with a square bracket ("[") in 36 series 7 files (enclosing such values in single quotes).	7103913.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	7103913.cif