Norbornene polymerization and copolymerization with 1-alkenes by neutral palladium complexes bearing aryloxide imidazolin-2-imine ligand
Li, Mingyuan; Zhang, Hu; Cai, Zhengguo; Eisen, Moris S.; Polymer Chemistry 10 (2019) 2741–; doi:10.1039/C9PY00176J

data_1550969
_publ_section_title
;
 Norbornene polymerization and copolymerization with 1-alkenes by neutral
 palladium complexes bearing aryloxide imidazolin-2-imine ligand
;
_journal_issue                   21
_journal_name_full               'Polymer Chemistry'
_journal_page_first              2741
_journal_paper_doi               10.1039/C9PY00176J
_journal_volume                  10
_journal_year                    2019
_chemical_formula_moiety         'C31 H40 N3 O P Pd, C H2 Cl2'
_chemical_formula_sum            'C32 H42 Cl2 N3 O P Pd'
_chemical_formula_weight         692.96
_chemical_name_common            'Moris563b (Mingyuan Li)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-10-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-01-25 deposited with the CCDC.    2019-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                104.6320(10)
_cell_angle_beta                 90.5370(10)
_cell_angle_gamma                111.5870(10)
_cell_formula_units_Z            4
_cell_length_a                   13.5869(9)
_cell_length_b                   14.2487(10)
_cell_length_c                   19.0045(13)
_cell_measurement_reflns_used    10458
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.159
_cell_measurement_theta_min      1.115
_cell_volume                     3288.7(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      200.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34596
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.159
_diffrn_reflns_theta_max         24.159
_diffrn_reflns_theta_min         1.115
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       needle
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         10458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0316P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8388
_reflns_number_total             10458
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9py00176j2.cif
_cod_data_source_block           Moris563b
_cod_depositor_comments
'Adding full bibliography for 1550967--1550969.cif.'
_cod_database_code               1550969
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.931
_shelx_estimated_absorpt_t_min   0.794
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C32A(H32C,H32D)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C15(H15), C17(H17), C23(H23), C24(H24),
 C25(H25), C26(H26), C2A(H2A), C3A(H3A), C6A(H6A), C8A(H8A), C15A(H15A),
 C17A(H17A), C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C10A(H10D,H10E,H10F),
 C11A(H11D,H11E,H11F), C12A(H12D,H12E,H12F), C19A(H19D,H19E,H19F), C20A(H20D,
 H20E,H20F), C21A(H21D,H21E,H21F), C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F),
 C30A(H30D,H30E,H30F), C31A(H31D,H31E,H31F)
;
_olex2_submission_special_instructions 'No special instructions were received'