Crystallography Open Database

Information card for entry 7010465

Preview

Coordinates	7010465.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C114 H185.5 N3.5 O29.5 U4
Calculated formula	C114 N3.5 O29.5 U4
SMILES	[U]1234(Oc5c6cc(cc5Cc5c(O1)c(cc(c5)C(C)(C)C)COCc1c5O[U]78(Oc9c(Cc5cc(c1)C(C)(C)C)cc(cc9COCc1c5O[U]9(Oc%10c(Cc5cc(c1)C(C)(C)C)cc(cc%10COCc1c5O[U](Oc%10c(Cc5cc(c1)C(C)(C)C)cc(cc%10COC6)C(C)(C)C)(=O)(=O)(O9)(O3)O4)C(C)(C)C)(=O)(=O)(O7)O8)C(C)(C)C)(=O)(=O)O2)C(C)(C)C)(=O)=O.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.O.O.O.OC
Title of publication	Uranyl ion complexation by medium and large homooxacalixarenes: from mono- to poly-uranate complexes
Authors of publication	Thuéry, Pierre; Nierlich, Martine; Vicens, Jacques; Masci, Bernardo
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2001
Journal issue	6
Pages of publication	867
a	42.749 ± 0.009 Å
b	17.169 ± 0.005 Å
c	43.577 ± 0.01 Å
α	90°
β	117.829 ± 0.012°
γ	90°
Cell volume	28285 ± 12 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
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	0.2728
Residual factor for significantly intense reflections	0.1156
Weighted residual factors for significantly intense reflections	0.1494
Weighted residual factors for all reflections included in the refinement	0.2136
Goodness-of-fit parameter for all reflections included in the refinement	0.86
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.	7010465.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"	7010465.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010465.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010465.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	7010465.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010465.cif