Visible light-induced palladium-carbon bond weakening in catalytically relevant T-shaped complexes.
Waddell, Peter M.; Tian, Lei; Scavuzzo, Anthony R.; Venigalla, Lalu; Scholes, Gregory D.; Carrow, Brad P.; Chemical science 14 (2023) 14217–14228; doi:10.1039/d3sc02588h

data_1570389
_publ_section_title
;
 Visible light-induced palladium-carbon bond weakening in catalytically
 relevant T-shaped complexes.
;
_journal_issue                   48
_journal_name_full               'Chemical science'
_journal_page_first              14217
_journal_page_last               14228
_journal_paper_doi               10.1039/d3sc02588h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C21 H45 Br N O P Pd'
_chemical_formula_weight         544.86
_chemical_name_common            PW6
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-05-23 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.5770(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.4611(9)
_cell_length_b                   8.1772(2)
_cell_length_c                   23.0772(6)
_cell_measurement_reflns_used    140
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.2782
_cell_measurement_theta_min      3.5925
_cell_volume                     4888.3(2)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2014.11.0.1'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            84114
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.154
_diffrn_reflns_theta_min         1.572
_diffrn_source                   'fine focus tube'
_exptl_absorpt_coefficient_mu    2.470
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            'translucent intense brown-red'
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.182
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         16247
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+1.8811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0442
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14040
_reflns_number_total             16247
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc02588h2.cif
_cod_data_source_block           mo_PDJPW6_0m
_cod_depositor_comments
'Adding full bibliography for 1570385--1570390.cif.'
_cod_original_cell_volume        4888.2(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1570389
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.468
_shelx_estimated_absorpt_t_max   0.662
_shelx_res_checksum              76645