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_7107484
_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            'C29 H44 Br2 N2 Ni'
_chemical_formula_weight         639.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.466(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.803(2)
_cell_length_b                   20.726(5)
_cell_length_c                   13.844(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3037.9(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19080
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    3.288
_exptl_absorpt_correction_T_max  0.5316
_exptl_absorpt_correction_T_min  0.4193
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0038(4)
_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   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4116
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0693P)^2^+0.4895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                2891
_reflns_number_total             4116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc17154f.txt
_cod_data_source_block           g101409
_cod_original_cell_volume        3037.8(12)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7107484