Indole-bridged bisphosphine-monoxide palladium catalysts for ethylene polymerization and copolymerization with polar monomers
Li, Kangkang; Ye, Junhao; Wang, Zhen; Mu, Hongliang; Jian, Zhongbao; Polymer Chemistry 11 (2020) 2740–2748; doi:10.1039/D0PY00100G

data_1557622
_publ_section_title
;
 Indole-bridged bisphosphine-monoxide palladium catalysts for ethylene
 polymerization and copolymerization with polar monomers
;
_journal_issue                   15
_journal_name_full               'Polymer Chemistry'
_journal_page_first              2740
_journal_page_last               2748
_journal_paper_doi               10.1039/D0PY00100G
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C35 H32 Cl N O3 P2 Pd'
_chemical_formula_sum            'C35 H32 Cl N O3 P2 Pd'
_chemical_formula_weight         718.40
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-11-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-06 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                78.2720(10)
_cell_angle_beta                 71.1550(10)
_cell_angle_gamma                88.7090(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0648(4)
_cell_length_b                   12.5473(5)
_cell_length_c                   15.4261(5)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    173
_cell_measurement_theta_max      58.877
_cell_measurement_theta_min      3.094
_cell_volume                     1982.39(13)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'bruker apex ccd'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13025
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        58.946
_diffrn_reflns_theta_max         58.946
_diffrn_reflns_theta_min         3.094
_exptl_absorpt_coefficient_mu    5.393
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.3466
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
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_exptl_crystal_description       block
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_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.872
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_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     391
_refine_ls_number_reflns         5418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0550P)^2^+7.1774P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1257
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5255
_reflns_number_total             5418
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0py00100g2.cif
_cod_data_source_block           190625a_1_0m_sq
_cod_depositor_comments
;Adding full bibliography for 1557622--1557624.cif.

 Adding full bibliography for 1557622--1557624.cif.
;
_cod_database_code               1557622
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.615
_shelx_estimated_absorpt_t_min   0.295
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H35A,H35B,H35C} of C35
 At 1.5 times of:
  {H22A,H22B,H22C} of C22, {H15A,H15B,H15C} of C15
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C20(H20), C11(H11), C4(H4), C17(H17), C10(H10), C30(H30), C7(H7),
 C19(H19), C24(H24), C2(H2), C3(H3), C31(H31), C12(H12), C18(H18), C1(H1),
 C32(H32), C28(H28), C34(H34), C26(H26), C25(H25), C33(H33), C27(H27)
2.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C)
;
_shelx_res_checksum              25910
_shelx_fab_checksum              87452
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'