Substituent Effects of Pyridine-amine Nickel Catalyst Precursors on Ethylene Polymerization
Zai, Shaobo; Gao, Haiyang; Huang, Zengfang; Hu, Haibin; Wu, Han; Wu, Qing; ACS Catalysis 2 (2012) 433–; doi:10.1021/cs200593c

data_4505632
_publ_section_title
;
 Substituent Effects of Pyridine-amine Nickel Catalyst Precursors on
 Ethylene Polymerization
;
_journal_issue                   3
_journal_name_full               'ACS Catalysis'
_journal_page_first              433
_journal_paper_doi               10.1021/cs200593c
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'C27 H35 Br2 Cl4 N2 Ni O'
_chemical_formula_weight         763.90
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 119.140(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.146(3)
_cell_length_b                   12.048(2)
_cell_length_c                   18.386(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3510.9(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17062
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    3.154
_exptl_absorpt_correction_T_max  0.5711
_exptl_absorpt_correction_T_min  0.4513
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.305
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6864
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0708
_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^)+(0.1273P)^2^+3.1677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1924
_refine_ls_wR_factor_ref         0.2198
_reflns_number_gt                4672
_reflns_number_total             6864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs200593c_si_003.cif
_cod_data_source_block           1
_cod_original_cell_volume        3511.0(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4505632