Enhanced mechanical properties of acrylate and 5-vinyl-2-norbornene-based ethylene terpolymers: rational design and synthesis using remotely modulated phosphine–sulfonate palladium complexes
Li, Yong-Qing; Cao, Gui-Ping; Cao, Yu-Cai; Polymer Chemistry 15 (2024) 4662–4672; doi:10.1039/D4PY00722K

data_1572945
_publ_section_title
;
 Enhanced mechanical properties of acrylate and 5-vinyl-2-norbornene-based
 ethylene terpolymers: rational design and synthesis using remotely
 modulated phosphine--sulfonate palladium complexes
;
_journal_issue                   45
_journal_name_full               'Polymer Chemistry'
_journal_page_first              4662
_journal_page_last               4672
_journal_paper_doi               10.1039/D4PY00722K
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C33 H32 N O5 P Pd S'
_chemical_formula_weight         692.02
_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-2018/3
_audit_update_record
;
2023-12-20 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0896(6)
_cell_length_b                   12.0006(7)
_cell_length_c                   22.7952(13)
_cell_measurement_reflns_used    9784
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      53.91
_cell_measurement_theta_min      3.62
_cell_volume                     3033.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23824
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        52.094
_diffrn_reflns_theta_max         52.094
_diffrn_reflns_theta_min         3.621
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.324
_exptl_absorpt_correction_T_max  0.649
_exptl_absorpt_correction_T_min  0.458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   0.649
_exptl_transmission_factor_min   0.458
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.875(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         4771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0215
_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^)+3.4327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0568
_reflns_Friedel_coverage         0.694
_reflns_Friedel_fraction_full    0.876
_reflns_Friedel_fraction_max     0.876
_reflns_number_gt                4764
_reflns_number_total             4771
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4py00722k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1572945--1572946.cif.'
_cod_database_code               1572945
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              69739
_shelx_hkl_checksum              33887