A palladium precatalyst for direct arylation polymerization
Mirabal, Rafael A.; Buratynski, Javan A.; Scott, Ryan J.; Schipper, Derek J.; Polymer Chemistry 15 (2024) 847–852; doi:10.1039/D3PY00878A

data_1570833
_publ_section_title
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 A palladium precatalyst for direct arylation polymerization
;
_journal_issue                   9
_journal_name_full               'Polymer Chemistry'
_journal_page_first              847
_journal_page_last               852
_journal_paper_doi               10.1039/D3PY00878A
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C34 H34 N O6 P Pd S. 1.5 H2 O'
_chemical_formula_sum            'C34 H34 N O6 P Pd S'
_chemical_formula_weight         722.05
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-23 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.1286(17)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.2958(11)
_cell_length_b                   10.3051(4)
_cell_length_c                   25.7535(10)
_cell_measurement_reflns_used    867
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.5
_cell_volume                     6844.1(5)
_computing_cell_refinement       'SMART, 'Bruker APEX II'
_computing_data_collection       'Bruker kappa APEX II'
_computing_data_reduction        'SAINT, 'Bruker APEX II'
_computing_molecular_graphics    Mercury
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER kappa APEX II'
_diffrn_measurement_method       'Omega and phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            6711
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.579
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.745986
_exptl_absorpt_correction_T_min  0.662756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.326
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6711
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.326
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0257P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0847
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4692
_reflns_number_total             6711
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3py00878a2.cif
_cod_data_source_block           twin4_sq
_cod_depositor_comments          'Adding full bibliography for 1570833.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1570833
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.909
_shelx_estimated_absorpt_t_max   0.973
_shelx_res_checksum              37028
_shelx_hkl_checksum              56552
_shelx_fab_checksum              74141