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_1568632
_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_absolute_configuration ad
_chemical_formula_moiety         'C26 H32 N4 Pd, Cl O4, C2 H3 N'
_chemical_formula_sum            'C28 H35 Cl N5 O4 Pd'
_chemical_formula_weight         647.46
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_audit_update_record
;
2021-12-18 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_a                   11.3400(10)
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_cell_length_c                   20.326(2)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.60
_cell_volume                     2830.7(4)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
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_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            53968
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.412
_diffrn_reflns_theta_min         1.937
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_exptl_crystal_description       rectangular
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_exptl_crystal_size_min          0.069
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_refine_ls_abs_structure_details
; 
 Flack x determined using 2810 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   -0.022(10)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         7095
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+0.7932P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0524
_reflns_Friedel_coverage         0.787
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_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                6617
_reflns_number_total             7095
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00034f2.cif
_cod_data_source_block           l5213
_cod_depositor_comments
'Adding full bibliography for 1568629--1568633.cif.'
_cod_database_code               1568632
_shelx_estimated_absorpt_t_min   0.779
_shelx_estimated_absorpt_t_max   0.947
_shelxl_version_number           2012-9
_shelx_res_checksum              65676
_shelx_hkl_checksum              41431