Elastomeric polyethylenes accessible via ethylene homo-polymerization using an unsymmetrical α-diimino-nickel catalyst
Wang, Xinxin; Fan, Linlin; Ma, Yanping; Guo, Cunyue; Solan, Gregory; Sun, Yang; Sun, Wen Hua; Polym. Chem.  (2017) –; doi:10.1039/C7PY00434F

data_1545692
_publ_section_title
;
 Elastomeric polyethylenes accessible via ethylene homo-polymerization
 using an unsymmetrical \a-diimino-nickel catalyst
;
_journal_name_full               'Polym. Chem.'
_journal_paper_doi               10.1039/C7PY00434F
_journal_year                    2017
_chemical_formula_sum            'C69 H58 Br2 N2 Ni'
_chemical_formula_weight         1133.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-10 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.579(3)
_cell_length_b                   20.196(4)
_cell_length_c                   21.046(4)
_cell_measurement_reflns_used    20476
_cell_measurement_temperature    446(2)
_cell_measurement_theta_max      27.4552
_cell_measurement_theta_min      1.3107
_cell_volume                     6604(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      446(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1294
_diffrn_reflns_av_sigmaI/netI    0.0783
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            84415
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    1.541
_exptl_absorpt_correction_T_max  0.8587
_exptl_absorpt_correction_T_min  0.7163
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         14955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0944
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2417
_refine_ls_wR_factor_ref         0.2632
_reflns_number_gt                10936
_reflns_number_total             14955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7py00434f2.cif
_cod_data_source_block           Ni3
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1545692