Crystallography Open Database

Information card for entry 7007185

Preview

Coordinates	7007185.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H71 Cl2 N3 O4 U
Calculated formula	C60 H71 Cl2 N3 O4 U
SMILES	[U]123(Cl)(Cl)(Oc4c5cc(cc4Cc4c(O1)c(cc(c4)C(C)(C)C)Cc1c(O2)c(cc(c1)C(C)(C)C)Cc1c([OH]3)c(cc(c1)C(C)(C)C)C5)C(C)(C)C)([n]1ccccc1)[n]1ccccc1.[n+]1(ccccc1)C
Title of publication	Synthesis, crystal structure and reactivity of uranium(IV) complexes with p-tert-butylcalix[4]arene ligands.
Authors of publication	Salmon, Lionel; Thuéry, Pierre; Asfari, Zouhair; Ephritikhine, Michel
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	24
Pages of publication	3006 - 3014
a	18.8975 ± 0.0002 Å
b	12.0922 ± 0.0002 Å
c	23.9165 ± 0.0005 Å
α	90°
β	103.346 ± 0.0005°
γ	90°
Cell volume	5317.63 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0323
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0657
Weighted residual factors for all reflections included in the refinement	0.0682
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
179775 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/71.	7007185.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"	7007185.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7007185.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7007185.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	7007185.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7007185.cif