Direct Synthesis of Polar Functionalized Polyethylene Thermoplastic Elastomer
Dai, Shengyu; Li, Shuaikang; Xu, Guoyong; Chen, Changle; Macromolecules  (2020) –; doi:10.1021/acs.macromol.0c00083

data_1557643
_publ_section_title
;
 Direct Synthesis of Polar Functionalized Polyethylene Thermoplastic
 Elastomer
;
_journal_name_full               Macromolecules
_journal_paper_doi               10.1021/acs.macromol.0c00083
_journal_year                    2020
_chemical_formula_sum            'C H Cl N Pd'
_chemical_formula_weight         168.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                86.2070(10)
_cell_angle_beta                 74.1710(10)
_cell_angle_gamma                76.5950(10)
_cell_formula_units_Z            57
_cell_length_a                   14.9205(4)
_cell_length_b                   16.8222(4)
_cell_length_c                   22.8584(6)
_cell_measurement_temperature    100(2)
_cell_volume                     5369.4(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55641
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.228
_exptl_absorpt_coefficient_mu    5.382
_exptl_crystal_density_diffrn    2.977
_exptl_crystal_F_000             4389
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1154
_refine_ls_number_reflns         18694
_refine_ls_number_restraints     611
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          1.121
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+18.0793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1632
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15982
_reflns_number_total             18694
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma0c00083_si_001.cif
_cod_data_source_block           1_sq_sq
_cod_database_code               1557643
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              5955
_shelx_hkl_checksum              22635
_shelx_fab_checksum              19749