New Nickel(II) Diimine Complexes and the Control of Polyethylene Microstructure by Catalyst Design
Dieter Meinhard; Marcus Wegner; Georgy Kipiani; Andrew Hearley; Peter Reuter; Stefan Fischer; Othmar Marti; Bernhard Rieger; Journal of the American Chemical Society 129 (2007) 9182–9191; doi:10.1021/ja070224i

data_4109678
_publ_contact_author_address
;Albert-Einstein Allee 11
D-89081 Ulm
Germany
;
_publ_contact_author_email       bernhard.rieger@uni-ulm.de
_publ_contact_author_fax         '+49 731 502 303 9'
_publ_contact_author_name        'Prof. Dr. Bernhard Rieger'
_publ_contact_author_phone       '+49 731 502 303 8'
_publ_section_title
;
 New Nickel(II) Diimine Complexes and the Control of Polyethylene
 Microstructure by Catalyst Design
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9182
_journal_page_last               9191
_journal_paper_doi               10.1021/ja070224i
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C70 H33 B Cl2 F28 N2 Ni O2'
_chemical_formula_weight         1606.40
_space_group_IT_number           1
_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                92.87(3)
_cell_angle_beta                 90.92(3)
_cell_angle_gamma                94.06(3)
_cell_formula_units_Z            2
_cell_length_a                   13.518(3)
_cell_length_b                   14.663(3)
_cell_length_c                   16.499(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3257.4(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.1142
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25769
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.510
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_F_000             1604
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.777
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1917
_refine_ls_number_reflns         21370
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.777
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          5.882
_refine_ls_shift/su_mean         0.219
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0193P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                10910
_reflns_number_total             21370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja070224isi20070131_031154.cif
_cod_data_source_block           weg597
_cod_original_cell_volume        3257.5(11)
_cod_database_code               4109678