A Macrocyclic Chelator That Selectively Binds Ln<sup>4+</sup> over Ln<sup>3+</sup> by a Factor of 10<sup>29</sup>.
Pham, Tiffany A.; Altman, Alison B.; Stieber, S Chantal E; Booth, Corwin H.; Kozimor, Stosh A.; Lukens, Wayne W.; Olive, Daniel T.; Tyliszczak, Tolek; Wang, Jian; Minasian, Stefan G.; Raymond, Kenneth N.; Inorganic chemistry 55 (2016) 9989–10002; doi:10.1021/acs.inorgchem.6b00684

data_4347838
_publ_section_title
;
 A Macrocyclic Chelator That Selectively Binds Ln<sup>4+</sup> over
 Ln<sup>3+</sup> by a Factor of 10<sup>29</sup>.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9989
_journal_page_last               10002
_journal_paper_doi               10.1021/acs.inorgchem.6b00684
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C50 H53.5 Ce K4 N10 O18'
_chemical_formula_weight         1379.05
_chemical_name_common            tap014
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                79.136(2)
_cell_angle_beta                 86.923(2)
_cell_angle_gamma                80.854(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3510(7)
_cell_length_b                   16.4110(12)
_cell_length_c                   20.1170(14)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.953
_cell_measurement_theta_min      5.153
_cell_volume                     3632.4(4)
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGx
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR-2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer mirrors'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25169
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.52
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.9909
_exptl_absorpt_correction_T_min  0.4601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1403
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         5.405
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         12747
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0815
_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^)+(0.1711P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2353
_refine_ls_wR_factor_ref         0.2614
_reflns_number_gt                9289
_reflns_number_total             12747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00684_si_002.cif
_cod_data_source_block           shelxl
_cod_original_formula_sum        'C50 H53.50 Ce K4 N10 O18'
_cod_database_code               4347838