Selective complexation of uranium(III) over lanthanide(III) triflates by 2,2':6',2"-terpyridine. X-Ray crystal structures of [M(OTf)3(terpy)2] and [M(OTf)2(terpy)2(py)][OTf](M = Nd, Ce, U) and of polynuclear mu-oxo uranium(IV) complexes resulting from hydrolysis.
Berthet, Jean-Claude; Nierlich, Martine; Miquel, Yannick; Madic, Charles; Ephritikhine, Michel; Dalton transactions (Cambridge, England : 2003)  (2005) 369–379; doi:10.1039/b416189k

data_7008053
_publ_section_title
;
 Selective complexation of uranium(III) over lanthanide(III) triflates
 by 2,2':6',2"-terpyridine. X-Ray crystal structures of
 [M(OTf)3(terpy)2] and [M(OTf)2(terpy)2(py)][OTf](M = Nd, Ce, U) and of
 polynuclear mu-oxo uranium(IV) complexes resulting from hydrolysis.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              369
_journal_page_last               379
_journal_paper_doi               10.1039/b416189k
_journal_year                    2005
_chemical_formula_sum            'C85 H65 I8 N17 O2 U3'
_chemical_formula_weight         3085.83
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.26(3)
_cell_angle_beta                 88.75(3)
_cell_angle_gamma                86.59(3)
_cell_formula_units_Z            2
_cell_length_a                   14.575(3)
_cell_length_b                   18.653(4)
_cell_length_c                   21.026(4)
_cell_measurement_reflns_used    24436
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     5223(2)
_computing_cell_refinement       'DENZO(Otwinowski& Minor,1997)'
_computing_data_collection       'DENZO(Otwinowski& Minor,1997)'
_computing_data_reduction        'DENZO(Otwinowski& Minor,1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick,1997)'
_computing_publication_material  'SHELXTL (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.858
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device       'Nonius Kappa CCD diffractometer'
_diffrn_measurement_method       '\f scans with 2\% steps'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.152
_diffrn_reflns_av_sigmaI/netI    0.224
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24436
_diffrn_reflns_theta_full        24.77
_diffrn_reflns_theta_max         24.77
_diffrn_reflns_theta_min         2.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.051
_exptl_absorpt_correction_T_max  0.332
_exptl_absorpt_correction_T_min  0.272
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'MULABS in PLATON (Spek, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2820
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.182
_refine_diff_density_min         -2.017
_refine_diff_density_rms         0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         15366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.2500
_refine_ls_R_factor_gt           0.1249
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1804P)^2^+44.0959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2972
_refine_ls_wR_factor_ref         0.3757
_reflns_number_gt                6718
_reflns_number_total             15416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b416189k.txt
_cod_data_source_block           8.2py
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        5223.4(18)
_cod_database_code               7008053