Crystallography Open Database

Information card for entry 7104026

Preview

Coordinates	7104026.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C61 H57 N9 O8 U Zn2
Calculated formula	C61 H57 N9 O8 U Zn2
SMILES	[U]123456(Oc7c8[O]1[Zn]19([O]2c2c(C=[N]9CC([N]1=Cc8ccc7)(C)C)cccc2O3)[n]1ccccc1)Oc1c2[O]4[Zn]34([O]5c5c(C=[N]4CC([N]3=Cc2ccc1)(C)C)cccc5O6)[n]1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1
Title of publication	Structure and magnetism of the first strictly dinuclear compound containing paramagnetic 3d and 5f metal ions. Major influence of the CuII ion coordination on the exchange CuII–UIV interaction
Authors of publication	Salmon, Lionel; Thuéry, Pierre; Rivière, Eric; Girerd, Jean-Jacques; Ephritikhine, Michel
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	6
Pages of publication	762 - 763
a	20.1496 ± 0.0019 Å
b	14.6344 ± 0.0015 Å
c	19.2905 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	5688.3 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1896
Residual factor for significantly intense reflections	0.0741
Weighted residual factors for significantly intense reflections	0.1281
Weighted residual factors for all reflections included in the refinement	0.1679
Goodness-of-fit parameter for all reflections included in the refinement	0.956
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
301853 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure.	7104026.cif
213973	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7104026.cif
209517	2018-08-09	cif/7/ Updating bibliography in entries 7104023, 7104024, 7104025, 7104026. Marking entries 7113743, 7113744, 7113745, 7113746 as being the duplicates of entries 7104023, 7104024, 7104025, 7104026.	7104026.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.	7104026.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"	7104026.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.	7104026.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7104026.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	7104026.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.	7104026.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	7104026.cif