Gas Phase Polymerization of Ethylene with Supported α-Diimine Nickel(II) Catalysts
Wegner, Marcus M.; Ott, Anna K.; Rieger, Bernhard; Macromolecules 43 (2010) 3624–; doi:10.1021/ma9025256

data_1502784
_publ_section_title
;
 Gas Phase Polymerization of Ethylene with Supported \a-Diimine Nickel(II)
 Catalysts
;
_journal_issue                   8
_journal_name_full               Macromolecules
_journal_page_first              3624
_journal_paper_doi               10.1021/ma9025256
_journal_volume                  43
_journal_year                    2010
_chemical_formula_sum            'C78 H57 B Cl2 F20 N2 Ni O2'
_chemical_formula_weight         1574.68
_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                64.33(3)
_cell_angle_beta                 89.93(3)
_cell_angle_gamma                71.81(3)
_cell_formula_units_Z            2
_cell_length_a                   14.532(3)
_cell_length_b                   16.824(3)
_cell_length_c                   17.536(4)
_cell_measurement_temperature    223(2)
_cell_volume                     3625.8(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.1001
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23378
_diffrn_reflns_theta_full        24.11
_diffrn_reflns_theta_max         24.11
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.441
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1604
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         10766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                5758
_reflns_number_total             10766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma9025256_si_001.cif
_cod_data_source_block           ah01
_cod_original_cell_volume        3625.8(13)
_cod_database_code               1502784