Ethylene Polymerization and Copolymerization with Polar Monomers by Cationic Phosphine Phosphonic Amide Palladium Complexes
Sui, Xuelin; Dai, Shengyu; Chen, Changle; ACS Catalysis 5 (2015) 5932–; doi:10.1021/acscatal.5b01490

data_4513680
_publ_section_title
;
 Ethylene Polymerization and Copolymerization with Polar Monomers by
 Cationic Phosphine Phosphonic Amide Palladium Complexes
;
_journal_issue                   10
_journal_name_full               'ACS Catalysis'
_journal_page_first              5932
_journal_paper_doi               10.1021/acscatal.5b01490
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C31 H36 Cl N O P2 Pd'
_chemical_formula_weight         642.40
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 106.192(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1032(5)
_cell_length_b                   15.8942(5)
_cell_length_c                   16.1513(7)
_cell_measurement_reflns_used    3311
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.9790
_cell_measurement_theta_min      4.2780
_cell_volume                     2983.8(2)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies)'
_computing_molecular_graphics    'Ortep-3 (L. J. Farrugia, 2001)'
_computing_publication_material  SHELXL-2013
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 15.9149
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device_type  'Gemini S Ultra, Agilent Technologies'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10371
_diffrn_reflns_point_group_measured_fraction_full 0.868
_diffrn_reflns_point_group_measured_fraction_max 0.704
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.228
_diffrn_reflns_theta_min         3.506
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.192
_refine_ls_abs_structure_details
;
 Flack x determined using 1823 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.027(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5712
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0891P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1342
_reflns_Friedel_coverage         0.653
_reflns_friedel_fraction_full    0.738
_reflns_friedel_fraction_max     0.557
_reflns_number_gt                4987
_reflns_number_total             5712
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs5b01490_si_002.cif
_cod_data_source_block           shelxl
_cod_database_code               4513680
_shelx_estimated_absorpt_t_min   0.774
_shelx_estimated_absorpt_t_max   0.811
_shelxl_version_number           2013-4
_shelx_res_checksum              50729
_shelx_hkl_checksum              22744