Uranyl Complexes of Carboxyl-Functionalized Ionic Liquids
Peter Nockemann; Rik Van Deun; Ben Thijs; Diederik Huys; Evert Vanecht; Kristof Van Hecke; Luc Van Meervelt; Koen Binnemans; Inorganic Chemistry 49 (2010) 3351–3360; doi:10.1021/ic902406h

data_4315291
_publ_section_title
;
 Uranyl Complexes of Carboxyl-Functionalized Ionic Liquids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3351
_journal_page_last               3360
_journal_paper_doi               10.1021/ic902406h
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C18 H24 N6 O8 U, 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C22 H24 F12 N8 O16 S4 U'
_chemical_formula_weight         1250.80
_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                 104.927(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.834(3)
_cell_length_b                   27.155(3)
_cell_length_c                   9.5097(15)
_cell_measurement_reflns_used    7991
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.39
_cell_measurement_theta_min      2.71
_cell_volume                     4200.4(11)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1097
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            31455
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    13.912
_exptl_absorpt_correction_T_max  0.251
_exptl_absorpt_correction_T_min  0.016
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   Platon
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.318
_refine_diff_density_min         -2.465
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         7332
_refine_ls_number_restraints     969
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0693
_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^)+(0.0885P)^2^+20.9620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.1848
_reflns_number_gt                5250
_reflns_number_total             7332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902406h_si_001.cif
_cod_data_source_block           wg181
_cod_original_cell_volume        4200.5(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4315291