Selective electrochemical capture and release of uranyl from aqueous alkali, lanthanide, and actinide mixtures using redox-switchable carboranes
Keener, Megan; Mattejat, Maxwell; Zheng, Shao-Liang; Wu, Guang; Hayton, Trevor W.; Ménard, Gabriel; Chemical Science  (2022) –; doi:10.1039/D1SC07070C

data_1566419
_publ_section_title
;
 Selective electrochemical capture and release of uranyl from aqueous
 alkali, lanthanide, and actinide mixtures using redox-switchable
 carboranes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC07070C
_journal_year                    2022
_chemical_formula_sum            'C154 H204 B30 Co3 N8 O6 P6 Sm'
_chemical_formula_weight         3100.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-11-24 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.563(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   36.480(2)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.54
_cell_volume                     16174.5(18)
_computing_cell_refinement       'SAINT 8.37A (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 8.37A (Bruker-AXS, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type
;
Bruker D8 goniometer with Photon100 area detector  
;
_diffrn_measurement_method       'omega and phi scans'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_point_group_measured_fraction_max 0.972
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_diffrn_reflns_theta_max         25.185
_diffrn_reflns_theta_min         2.127
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.6936
_exptl_absorpt_correction_T_min  0.4837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.038
_refine_diff_density_min         -1.681
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         28793
_refine_ls_number_restraints     2100
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.1066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+325.9094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2342
_refine_ls_wR_factor_ref         0.2497
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_reflns_number_gt                22867
_reflns_number_total             28793
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc07070c2.cif
_cod_data_source_block           mk-1175-2
_cod_original_cell_volume        16174.7(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1566419
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.873
_shelx_estimated_absorpt_t_max   0.970
_shelx_res_checksum              15704
_shelx_hkl_checksum              18271