Preparation and in situ chain-end-functionalization of branched ethylene oligomers by monosubstituted α-diimine nickel catalysts
Ma, Xin; Hu, Xiaoqiang; Zhang, Yixin; Mu, Hongliang; Cui, Lei; Jian, Zhongbao; Polymer Chemistry 10 (2019) 2596–; doi:10.1039/C9PY00433E

data_1550893
_publ_section_title
;
 Preparation and in situ chain-end-functionalization of branched ethylene
 oligomers by monosubstituted \a-diimine nickel catalysts
;
_journal_issue                   20
_journal_name_full               'Polymer Chemistry'
_journal_page_first              2596
_journal_paper_doi               10.1039/C9PY00433E
_journal_volume                  10
_journal_year                    2019
_chemical_formula_sum            'C50.5 H37.5 Cl1.5 N2 Pd'
_chemical_formula_weight         831.90
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-15 deposited with the CCDC.    2019-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                98.530(2)
_cell_angle_beta                 99.278(2)
_cell_angle_gamma                116.0920(10)
_cell_formula_units_Z            4
_cell_length_a                   14.8760(12)
_cell_length_b                   16.4609(14)
_cell_length_c                   20.3155(17)
_cell_measurement_reflns_used    6448
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      24.9615
_cell_measurement_theta_min      2.5619
_cell_volume                     4272.3(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22057
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.544
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.468
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         14782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0877P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10832
_reflns_number_total             14782
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9py00433e2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments
'Adding full bibliography for 1550892--1550895.cif.'
_cod_original_formula_sum        'C50.50 H37.50 Cl1.50 N2 Pd'
_cod_database_code               1550893
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.849
_shelx_estimated_absorpt_t_max   0.896
_shelx_res_checksum              46528
_shelx_fab_checksum              66319