Enhanced Selectivity for Actinides over Lanthanides with CMPO Ligands Secured to a C3-Symmetric Triphenoxymethane Platform
Matthew W. Peters; Eric J. Werner; Michael J. Scott; Inorganic Chemistry 41 (2002) 1707–1716; doi:10.1021/ic011144x

data_4317814
_publ_section_title
;
 Enhanced Selectivity for Actinides over Lanthanides with CMPO Ligands
 Secured to a C3-Symmetric Triphenoxymethane Platform
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1707
_journal_page_last               1716
_journal_paper_doi               10.1021/ic011144x
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C95.5 H122 N7 O24 P3 Th'
_chemical_formula_weight         2076.95
_chemical_name_common
;
tris(3,5-di-tert-butyl-2-(2-(carbamoylmethylphosphineoxide)ethoxy)phen 
yl)methane
thorium nitrate complex
;
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.4780(10)
_cell_angle_beta                 102.1550(10)
_cell_angle_gamma                95.5900(10)
_cell_formula_units_Z            2
_cell_length_a                   12.3375(8)
_cell_length_b                   17.7417(11)
_cell_length_c                   24.8533(16)
_cell_measurement_temperature    193(2)
_cell_volume                     5134.0(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_sigmaI/netI    0.1864
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25051
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.571
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5515
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2142
_refine_diff_density_max         0.996
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1030
_refine_ls_number_reflns         16050
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1624
_reflns_number_gt                9115
_reflns_number_total             16050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011144x_5.cif
_cod_data_source_block           9_thorium_nitrate_complex
_cod_original_formula_sum        'C95.50 H122 N7 O24 P3 Th'
_cod_database_code               4317814