Crystallography Open Database

Information card for entry 7103684

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Coordinates	7103684.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H64 B2 Cl8 Cu6 F8 N12
Calculated formula	C26 H64 B2 Cl8 Cu6 F8 N12
SMILES	[B](F)(F)(F)[F-].C1[N]2(C[N]3(C[N]1([Cu]145[N]6(C[N](CN(C6)C)(C)[Cu]624[Cl]2[Cu]4356([Cl]1)[Cl]1[Cu]356[N]7(C[N]8(C[N](C7)(C)[Cu]72415[Cl][Cu]687[N]1(C[N]3(CN(C1)C)C)C)C)C)C)C)C)C.C(Cl)Cl.[B](F)(F)(F)[F-].C(Cl)Cl
Title of publication	Trimethyltriazacyclohexane as bridging ligand for triangular Cu3 units and C‒H hydride abstraction into a Cu6 cluster
Authors of publication	Köhn, Randolf D.; Pan, Zhida; Mahon, Mary F.; Kociok-Köhn, Gabriele
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	11
Pages of publication	1272 - 1273
a	15.255 ± 0.0012 Å
b	8.393 ± 0.0008 Å
c	19.743 ± 0.0019 Å
α	90°
β	92.893 ± 0.003°
γ	90°
Cell volume	2524.6 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2489
Residual factor for significantly intense reflections	0.1071
Weighted residual factors for significantly intense reflections	0.2557
Weighted residual factors for all reflections included in the refinement	0.3346
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
213973 (current)	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7103684.cif
210497	2018-09-06	cif/7/ Updating bibliography in entries 7103684-7103685, 7113782-7113783. Marking entries 7113782-7113783 as duplicates of entries 7103684-7103685.	7103684.cif
180139	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 7/10/36.	7103684.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7103684.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.	7103684.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7103684.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.	7103684.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	7103684.cif