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_4109679
_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         'C54 H57 Cl8 N2 Ni O2 Sb'
_chemical_formula_sum            'C54 H57 Cl8 N2 Ni O2 Sb'
_chemical_formula_weight         1230.08
_chemical_name_common            'Add Name'
_chemical_name_systematic
;
 ?
;
_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                88.999(13)
_cell_angle_beta                 80.451(13)
_cell_angle_gamma                78.963(12)
_cell_formula_units_Z            2
_cell_length_a                   11.8808(13)
_cell_length_b                   14.4953(14)
_cell_length_c                   17.514(2)
_cell_measurement_reflns_used    10641
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      52.1
_cell_measurement_theta_min      3.3
_cell_volume                     2919.1(6)
_computing_cell_refinement       'Stoe iPDS software'
_computing_data_collection       'Stoe iPDS software'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    'PLATON, PLUTON (Spek, 1990, 1991)'
_computing_publication_material  'SHELXL-)/ (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Stoe IPDS diffractometer'
_diffrn_measurement_method       '\f fotation 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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0814
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23123
_diffrn_reflns_theta_full        25.94
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         2.05
_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    1.190
_exptl_absorpt_correction_T_max  0.8416
_exptl_absorpt_correction_T_min  0.6474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Blessing (1995)'
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.555
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.00036(15)
_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   0.785
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         10641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.785
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                6624
_reflns_number_total             10641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja070224isi20070201_111919.cif
_cod_data_source_block           weg517
_cod_database_code               4109679