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_4315293
_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         'C30 H66 N6 O18 U2, 4(C2 F6 N O4 S2)'
_chemical_formula_sum            'C38 H66 F24 N10 O34 S8 U2'
_chemical_formula_weight         2395.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 90.324(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.276(3)
_cell_length_b                   10.216(3)
_cell_length_c                   33.954(10)
_cell_measurement_reflns_used    7869
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.75
_cell_measurement_theta_min      2.60
_cell_volume                     3911.3(19)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0782
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            57592
_diffrn_reflns_theta_full        70.91
_diffrn_reflns_theta_max         70.91
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    14.892
_exptl_absorpt_correction_T_max  0.475
_exptl_absorpt_correction_T_min  0.146
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'WinGX v1.70.01'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.625
_refine_diff_density_min         -1.452
_refine_diff_density_rms         0.172
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.424(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         14523
_refine_ls_number_restraints     1616
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0552P)^2^+5.0805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                14073
_reflns_number_total             14523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902406h_si_003.cif
_cod_data_source_block           wg266
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               4315293