Short-Chain Branched Polar-Functionalized Linear Polyethylene via “Tandem Catalysis”
Jian, Zhongbao; Mecking, Stefan; Macromolecules 49 (2016) 4057–; doi:10.1021/acs.macromol.6b00581

data_1554163
_publ_section_title
;
 Short-Chain Branched Polar-Functionalized Linear Polyethylene via
 &#x201C;Tandem Catalysis&#x201D;
;
_journal_issue                   11
_journal_name_full               Macromolecules
_journal_page_first              4057
_journal_paper_doi               10.1021/acs.macromol.6b00581
_journal_volume                  49
_journal_year                    2016
_chemical_formula_moiety         'C42 H41 N O5 P Pd S2, F6 Sb, C3 H6 O'
_chemical_formula_sum            'C45 H47 F6 N O6 P Pd S2 Sb'
_chemical_formula_weight         1135.08
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.98
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.959
_cell_length_b                   15.531
_cell_length_c                   16.250
_cell_measurement_reflns_used    69850
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      1.70
_cell_volume                     4726.200
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED32'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.0934
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            67952
_diffrn_reflns_theta_full        26.92
_diffrn_reflns_theta_max         26.92
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  0.7781
_exptl_absorpt_correction_T_min  0.6497
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.714
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         10062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+5.5145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                8096
_reflns_number_total             10062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma6b00581_si_002.cif
_cod_data_source_block           d:\cat1
_cod_original_cell_volume        4726.3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1554163