C-H bond activation <i>via</i> concerted metalation-deprotonation at a palladium(iii) center.
Bouley, Bailey S.; Tang, Fengzhi; Bae, Dae Young; Mirica, Liviu M.; Chemical science 14 (2023) 3800–3808; doi:10.1039/d3sc00034f

data_1568631
_publ_section_title
;
 C-H bond activation <i>via</i> concerted metalation-deprotonation at a
 palladium(iii) center.
;
_journal_issue                   14
_journal_name_full               'Chemical science'
_journal_page_first              3800
_journal_page_last               3808
_journal_paper_doi               10.1039/d3sc00034f
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C26 H33 Cl N4 Pd, C8 H18 Cl Li O7, Cl O4'
_chemical_formula_sum            'C34 H51 Cl3 Li N4 O11 Pd'
_chemical_formula_weight         911.47
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-12-18 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.564(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0733(11)
_cell_length_b                   18.7386(15)
_cell_length_c                   15.8690(12)
_cell_measurement_reflns_used    5187
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.33
_cell_measurement_theta_min      2.61
_cell_volume                     3943.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1157
_diffrn_reflns_av_unetI/netI     0.0969
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45191
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.7625
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_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.322
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_exptl_crystal_size_min          0.054
_refine_diff_density_max         1.007
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         7230
_refine_ls_number_restraints     333
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0603P)^2^+10.9074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4338
_reflns_number_total             7230
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00034f2.cif
_cod_data_source_block           l13213
_cod_depositor_comments
'Adding full bibliography for 1568629--1568633.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1568631
_shelx_estimated_absorpt_t_min   0.798
_shelx_estimated_absorpt_t_max   0.961
_shelxl_version_number           2013-3
_shelx_res_checksum              51058
_shelx_hkl_checksum              40167