Amine‒imine palladium catalysts for living polymerization of ethylene and copolymerization of ethylene with methyl acrylate: incorporation of acrylate units into the main chain and branch end
Hu, Haibin; Chen, Darui; Gao, Haiyang; Zhong, Liu; Wu, Qing; Polym. Chem. 7 (2016) 529–; doi:10.1039/C5PY01743B

data_1540653
_publ_section_title
;
 Amine--imine palladium catalysts for living polymerization of ethylene
 and copolymerization of ethylene with methyl acrylate: incorporation of
 acrylate units into the main chain and branch end
;
_journal_issue                   3
_journal_name_full               'Polym. Chem.'
_journal_page_first              529
_journal_paper_doi               10.1039/C5PY01743B
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C30 H47 Cl N2 Pd'
_chemical_formula_weight         577.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-23 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.701(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.919(2)
_cell_length_b                   11.3592(16)
_cell_length_c                   17.894(3)
_cell_measurement_reflns_used    6359
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.28
_cell_volume                     2939.7(7)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14657
_diffrn_reflns_theta_full        27.05
_diffrn_reflns_theta_max         27.05
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  0.8969
_exptl_absorpt_correction_T_min  0.7361
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         6309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+0.7602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                4720
_reflns_number_total             6309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5py01743b2.cif
_cod_data_source_block           11051m
_cod_depositor_comments
'Adding full bibliography for 1540653--1540654.cif.'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1540653
_audit_block_doi                 10.5517/cc1k38sq