Complex Formation of Uranyl Ion with Triphenylphosphine Oxide and Its Ligand Exchange Reaction in 1-Butyl-3-methylimidazolium Nonafluorobutanesulfonate Ionic Liquid
Koichiro Takao; Takafumi Takahashi; Yasuhisa Ikeda; Inorganic Chemistry 48 (2009) 1744–1752; doi:10.1021/ic8018666

data_4301463
_publ_section_title
;
Complex Formation of Uranyl Ion with Triphenylphosphine Oxide and Its
Ligand Exchange Reaction in 1-Butyl-3-methylimidazolium
Nonafluorobutanesulfonate Ionic Liquid
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1744
_journal_page_last               1752
_journal_paper_doi               10.1021/ic8018666
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C72 H60 O6 P4 U, 2(Cl O4)'
_chemical_formula_sum            'C72 H60 Cl2 O14 P4 U'
_chemical_formula_weight         1582.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 99.64(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.748(5)
_cell_length_b                   24.977(12)
_cell_length_c                   13.990(9)
_cell_measurement_reflns_used    27879
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     3358(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31443
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    2.657
_exptl_absorpt_correction_T_max  0.6913
_exptl_absorpt_correction_T_min  0.6185
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.480
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0409P)^2^+10.4775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                5193
_reflns_number_total             7624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8018666_si_001.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301463