A macrocyclic chelator with unprecedented th(4+) affinity.
Pham, Tiffany A.; Xu, Jide; Raymond, Kenneth N.; Journal of the American Chemical Society 136 (2014) 9106–9115; doi:10.1021/ja503456r

data_4121991
_publ_section_title
;
 A macrocyclic chelator with unprecedented th(4+) affinity.
;
_journal_issue                   25
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9106
_journal_page_last               9115
_journal_paper_doi               10.1021/ja503456r
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C60 H77 K4 N11.5 O22 Th'
_chemical_formula_weight         1699.77
_chemical_name_common            tap006
_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                79.129(2)
_cell_angle_beta                 87.126(2)
_cell_angle_gamma                79.929(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3472(15)
_cell_length_b                   16.549(2)
_cell_length_c                   20.044(3)
_cell_measurement_temperature    130(2)
_cell_volume                     3638.9(8)
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       '\f and \w 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  0.0928
_diffrn_reflns_av_sigmaI/netI    0.1092
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45683
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    2.357
_exptl_absorpt_correction_T_max  0.8715
_exptl_absorpt_correction_T_min  0.6374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1719
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.568
_refine_diff_density_min         -1.564
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         13322
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          5.980
_refine_ls_shift/su_mean         0.035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1001P)^2^+6.2846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1973
_reflns_number_gt                8932
_reflns_number_total             13322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja503456r_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 4121991--4121992.cif.'
_cod_original_cell_volume        3638.8(8)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C60 H77 K4 N11.50 O22 Th'
_cod_database_code               4121991