Unsymmetrical α-diimine palladium catalysts and their properties in olefin (co)polymerization
Sui, Xuelin; Hong, Changwen; Pang, Wenmin; Chen, Changle; Materials Chemistry Frontiers 1 (2017) 967–; doi:10.1039/C6QM00235H

data_1553411
_publ_section_title
;
 Unsymmetrical \a-diimine palladium catalysts and their properties in
 olefin (co)polymerization
;
_journal_issue                   5
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              967
_journal_paper_doi               10.1039/C6QM00235H
_journal_volume                  1
_journal_year                    2017
_chemical_formula_sum            'C56 H49 Cl3 N2 Pd'
_chemical_formula_weight         962.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-27 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.951(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7748(4)
_cell_length_b                   24.3601(8)
_cell_length_c                   18.0013(8)
_cell_measurement_temperature    293(2)
_cell_volume                     4699.4(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.857
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30323
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.247
_diffrn_reflns_theta_min         3.414
_exptl_absorpt_coefficient_mu    0.605
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.300
_refine_diff_density_max         5.248
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         10960
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.978
_refine_ls_R_factor_all          0.1581
_refine_ls_R_factor_gt           0.1192
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1283P)^2^+0.6601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3576
_refine_ls_wR_factor_ref         0.3835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7399
_reflns_number_total             10960
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6qm00235h2.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1553411
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.812
_shelx_estimated_absorpt_t_max   0.839
_shelx_res_checksum              97201
_shelx_hkl_checksum              13495