Crystallography Open Database

Information card for entry 7103942

Preview

Coordinates	7103942.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C162.67 H136 Co4 F36 N24 O15.11 P6
Calculated formula	C162.664 H136 Co4 F36 N24 O15.112 P6
Title of publication	A rigid cavity containing tetra-cobalt(III) [2 × 2] grid complex
Authors of publication	Plante, Jeffrey P.; Jones, Paul D.; Powell, Douglas R.; Glass, Timothy E.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	3
Pages of publication	336 - 337
a	39.027 ± 0.004 Å
b	13.9229 ± 0.0013 Å
c	32.327 ± 0.003 Å
α	90°
β	113.855 ± 0.002°
γ	90°
Cell volume	16065 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1899
Residual factor for significantly intense reflections	0.0955
Weighted residual factors for significantly intense reflections	0.2503
Weighted residual factors for all reflections included in the refinement	0.3067
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
295878 (current)	2024-11-12	Removed unrecognised data items '_atoms_sites_solution_primary' and '_atoms_sites_solution_secondary' in favour of the standard data items '_atom_sites_solution_primary', '_atoms_sites_solution_secondary' which were already provided with semantically equivalent values.	7103942.cif
210601	2018-09-09	cif/7/ Updating bibliography in entries 7103942, 7113687. Marking entry 7113687 as a duplicate of entry 7103942.	7103942.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.	7103942.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.	7103942.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7103942.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.	7103942.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	7103942.cif