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_4339119
_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         '4(C12 H24 O6), H14 O12 U2, Br4 O2 U'
_chemical_formula_sum            'C48 H110 Br4 O38 U3'
_chemical_formula_weight         2329.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 99.113(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.1149(9)
_cell_length_b                   17.6649(11)
_cell_length_c                   17.7492(10)
_cell_measurement_temperature    100(2)
_cell_volume                     3750.5(4)
_computing_cell_refinement       'Bruker SMART'
_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 .986
_diffrn_measured_fraction_theta_max .986
_diffrn_measurement_device_type  'SMART 6000'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'crossed G\o"bel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1178
_diffrn_reflns_av_sigmaI/netI    0.0864
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            37605
_diffrn_reflns_theta_full        71.23
_diffrn_reflns_theta_max         71.23
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    21.285
_exptl_absorpt_correction_T_max  0.119
_exptl_absorpt_correction_T_min  0.043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.062
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2236
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.430
_refine_diff_density_min         -1.554
_refine_diff_density_rms         .242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         7179
_refine_ls_number_restraints     290
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+51.1085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                5442
_reflns_number_total             7179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701752j-file002.cif
_cod_data_source_block           wg80
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4339119