Direct Synthesis of Thermoplastic Polyolefin Elastomers from Nickel-Catalyzed Ethylene Polymerization
Lian, Kunbo; Zhu, Yun; Li, Weimin; Dai, Shengyu; Chen, Changle; Macromolecules 50 (2017) 6074–; doi:10.1021/acs.macromol.7b01087

data_1546988
_publ_section_title
;
 Direct Synthesis of Thermoplastic Polyolefin Elastomers from
 Nickel-Catalyzed Ethylene Polymerization
;
_journal_issue                   16
_journal_name_full               Macromolecules
_journal_page_first              6074
_journal_paper_doi               10.1021/acs.macromol.7b01087
_journal_volume                  50
_journal_year                    2017
_chemical_formula_sum            'C80 H70 Br2 F6 N2 Ni O2'
_chemical_formula_weight         1423.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.511(5)
_cell_angle_beta                 84.820(5)
_cell_angle_gamma                80.357(5)
_cell_formula_units_Z            2
_cell_length_a                   10.868(5)
_cell_length_b                   18.047(5)
_cell_length_c                   18.198(5)
_cell_measurement_reflns_used    11573
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.50
_cell_measurement_theta_min      2.80
_cell_volume                     3463(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23047
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  0.7537
_exptl_absorpt_correction_T_min  0.6620
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         6.339
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         12168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1681P)^2^+29.2838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2361
_refine_ls_wR_factor_ref         0.2382
_reflns_number_gt                11573
_reflns_number_total             12168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma7b01087_si_002.cif
_cod_data_source_block           1111
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               1546988