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_1570385
_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            'C39 H63 Cl N O P Pd'
_chemical_formula_weight         734.72
_chemical_name_common            PW8
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     SHELXT
_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                 98.389(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5212(4)
_cell_length_b                   17.2596(6)
_cell_length_c                   18.8102(7)
_cell_measurement_reflns_used    7334
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.3043
_cell_measurement_theta_min      3.4926
_cell_volume                     4021.6(2)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38618
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         3.493
_diffrn_source                   'ImuS micro--focus source'
_exptl_absorpt_coefficient_mu    4.908
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            'translucent pale orange'
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.081
_refine_diff_density_max         1.840
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         7003
_refine_ls_number_restraints     492
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0607P)^2^+3.3093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1166
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5999
_reflns_number_total             7003
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc02588h2.cif
_cod_data_source_block           cu_PDJPW8_0m
_cod_depositor_comments
'Adding full bibliography for 1570385--1570390.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1570385
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.605
_shelx_estimated_absorpt_t_max   0.692
_shelx_res_checksum              68321
_shelx_fab_checksum              77104