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_4109676
_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_moiety         'C47 H43 N2 Ni O2, Cl6 Sb'
_chemical_formula_sum            'C47 H43 Cl6 N2 Ni O2 Sb'
_chemical_formula_weight         1060.99
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 113.106(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4769(19)
_cell_length_b                   17.0447(18)
_cell_length_c                   17.628(2)
_cell_measurement_reflns_used    4399
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.94
_cell_measurement_theta_min      2.39
_cell_volume                     4829.9(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Stoe IPDS diffractometer'
_diffrn_measurement_method       '\f rotation scan'
_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  0.0689
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18762
_diffrn_reflns_theta_full        25.94
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count image
_diffrn_standards_interval_time  4.50
_diffrn_standards_number         '50 to 200'
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  0.8947
_exptl_absorpt_correction_T_min  0.6740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing (1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       plate
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0835P)^2^+0.4847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1481
_reflns_number_gt                2963
_reflns_number_total             4399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja070224isi20070131_031055.cif
_cod_data_source_block           kip487a
_cod_original_cell_volume        4829.9(9)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               4109676