Crystallography Open Database

Information card for entry 7004840

Preview

Coordinates	7004840.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H40 Cl6 N4 O P Re S4
Calculated formula	C43 H40 Cl6 N4 O P Re S4
SMILES	[Re]12(N=Nc3ccc(cc3)OC)([S]=C(S1)N(C)c1ccccc1)(SC(=[S]2)N(C)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Rhenium diazenide ternary complexes with dithiocarbamate ligands: towards new rhenium radiopharmaceuticals.
Authors of publication	Cowley, Andrew R.; Dilworth, Jonathan R.; Donnelly, Paul S.; Ross, Susan J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	1
Pages of publication	73 - 82
a	13.71 ± 0.0002 Å
b	17.5722 ± 0.0002 Å
c	20.1587 ± 0.0003 Å
α	90°
β	93.2214 ± 0.0008°
γ	90°
Cell volume	4848.86 ± 0.12 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for all reflections included in the refinement	0.0385
Goodness-of-fit parameter for all reflections included in the refinement	1.0473
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7004840.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"	7004840.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7004840.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7004840.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	7004840.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7004840.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7004840.cif