Advancing Chelation Chemistry for Actinium and Other +3 f-Elements, Am, Cm, and La.
Stein, Benjamin W.; Morgenstern, Amanda; Batista, Enrique R.; Birnbaum, Eva R.; Bone, Sharon E.; Cary, Samantha K.; Ferrier, Maryline G.; John, Kevin D.; Pacheco, Juan Lezama; Kozimor, Stosh A.; Mocko, Veronika; Scott, Brian L.; Yang, Ping; Journal of the American Chemical Society 141 (2019) 19404–19414; doi:10.1021/jacs.9b10354

data_4133909
_publ_section_title
;
 Advancing Chelation Chemistry for Actinium and Other +3 f-Elements, Am,
 Cm, and La.
;
_journal_issue                   49
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19404
_journal_page_last               19414
_journal_paper_doi               10.1021/jacs.9b10354
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C12 H42.5 La N9 O23.25 P4'
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_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                83.764(2)
_cell_angle_beta                 80.941(2)
_cell_angle_gamma                78.3598(17)
_cell_formula_units_Z            4
_cell_length_a                   11.7674(10)
_cell_length_b                   12.1610(10)
_cell_length_c                   28.605(3)
_cell_measurement_reflns_used    9780
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      34.28
_cell_measurement_theta_min      2.61
_cell_volume                     3946.8(6)
_computing_cell_refinement       'APEX2 V.2014.7-1 (Bruker AXS, 2014)'
_computing_data_collection       'APEX2 V.2014.7-1 (Bruker AXS, 2014)'
_computing_data_reduction        'SAINT, v. 8.34A (Bruker AXS, 2013)'
_computing_molecular_graphics    'SHELXTL, v. 2014/7, (Bruker AXS, 2014)'
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_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS 2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(1)
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_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker D8 Quest with CMOS detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Bruker Triumph curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_k_max       18
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_diffrn_reflns_limit_l_min       -45
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.933
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_diffrn_reflns_theta_max         34.896
_diffrn_reflns_theta_min         2.170
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
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_exptl_absorpt_correction_T_max  0.36
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v. 2014/3 (Bruker AXS, 2013)'
_exptl_crystal_colour            colorless
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_exptl_crystal_description       plate
_exptl_crystal_F_000             1922
_exptl_crystal_size_max          0.200
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_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.629
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         32144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.243
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0612P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1314
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24090
_reflns_number_total             32144
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b10354_si_002.cif
_cod_data_source_block           dq0702a
_cod_original_formula_sum        'C12 H42.50 La N9 O23.25 P4'
_cod_database_code               4133909
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.777
_shelx_estimated_absorpt_t_max   0.924
_shelx_res_checksum              43616
_shelx_hkl_checksum              82569