Thermally Robust Amine-Imine Nickel Catalyst Precursor for Living Polymerization of Ethylene above Room Temperature
Haiyang Gao; Haibin Hu; Fangming Zhu; Qing Wu; Chem.Commun. 48 (2012) 3312–; doi:10.1039/c2cc17154f

data_7107483
_publ_section_title
;
 Thermally Robust Amine-Imine Nickel Catalyst Precursor for Living
 Polymerization of Ethylene above Room Temperature
;
_journal_name_full               Chem.Commun.
_journal_page_first              3312
_journal_paper_doi               10.1039/c2cc17154f
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C21 H29 Br2 N2 Ni'
_chemical_formula_weight         527.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.230(5)
_cell_length_b                   17.385(5)
_cell_length_c                   8.388(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2220.9(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0807
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13452
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    4.479
_exptl_absorpt_correction_T_max  0.4531
_exptl_absorpt_correction_T_min  0.2610
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.0045(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2249
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.264
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                1440
_reflns_number_total             2249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc17154f.txt
_cod_data_source_block           g101309
_cod_original_cell_volume        2220.9(11)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7107483