Speciation of uranyl complexes in ionic liquids by optical spectroscopy.
Nockemann, Peter; Servaes, Kelly; Van Deun, Rik; Van Hecke, Kristof; Van Meervelt, Luc; Binnemans, Koen; Görller-Walrand, Christiane; Inorganic chemistry 46 (2007) 11335–11344; doi:10.1021/ic701752j

data_4339120
_publ_section_title
;
 Speciation of uranyl complexes in ionic liquids by optical spectroscopy.
;
_journal_issue                   26
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11335
_journal_page_last               11344
_journal_paper_doi               10.1021/ic701752j
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         '2(C10 H19 N2), Br4 O2 U'
_chemical_formula_sum            'C20 H38 Br4 N4 O2 U'
_chemical_formula_weight         924.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   33.297(5)
_cell_length_b                   33.297(5)
_cell_length_c                   7.1671(14)
_cell_measurement_temperature    100(2)
_cell_volume                     6882(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SMART 6000'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'crossed G\"obel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8420
_diffrn_reflns_theta_full        71.14
_diffrn_reflns_theta_max         71.14
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    21.228
_exptl_absorpt_correction_T_max  0.120
_exptl_absorpt_correction_T_min  0.060
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'WinGX - Version 1.70.01'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3906
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2932
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0116P)^2^+59.3842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                2518
_reflns_number_total             2932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701752j-file003.cif
_cod_data_source_block           wg84
_cod_original_cell_volume        6881.6(19)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4339120