Crystallography Open Database

Information card for entry 7104033

Preview

Coordinates	7104033.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bis(6,6'-ethynyl-4-pyridine)2,2'-bipyridyl silver cobaltocarborate
Chemical name	bis(6,6'-ethynyl-4-pyridine)2,2'-bipyridyl silver cobaltocarborate
Formula	C32 H42 Ag B18 Co N6
Calculated formula	C32 H42 Ag B18 Co N6
Title of publication	A novel synthetic strategy for hexanuclear supramolecular architectures
Authors of publication	Dolomanov, Oleg V; Blake, Alexander J; Champness, Neil R; Schröder, Martin; Wilson, Claire
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2003
Journal issue	6
Pages of publication	682 - 683
a	7.1082 ± 0.0005 Å
b	38.364 ± 0.003 Å
c	14.9966 ± 0.0011 Å
α	90°
β	100.861 ± 0.002°
γ	90°
Cell volume	4016.3 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.054
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1148
Weighted residual factors for all reflections included in the refinement	0.1196
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.69 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	7104033.cif
180143	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 7/10/40.	7104033.cif
176869	2016-02-24	cif/7/ Fixing bibliographies for structures from Dolomanov et al. paper "A novel synthetic strategy for hexanuclear supramolecular architectures". Marking structures 711375[34567] as duplicates.	7104033.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.	7104033.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7104033.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.	7104033.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	7104033.cif