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_4109677
_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         'C85 H71 B F20 N2 Ni O2'
_chemical_formula_sum            'C85 H71 B F20 N2 Ni O2'
_chemical_formula_weight         1601.96
_chemical_name_common            'Gosha - Name'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 99.123(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1837(13)
_cell_length_b                   28.421(3)
_cell_length_c                   26.328(3)
_cell_measurement_reflns_used    13477
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.09
_cell_measurement_theta_min      1.72
_cell_volume                     9001.4(17)
_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 0.945
_diffrn_measured_fraction_theta_max 0.945
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0930
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13477
_diffrn_reflns_theta_full        24.09
_diffrn_reflns_theta_max         24.09
_diffrn_reflns_theta_min         1.72
_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    0.299
_exptl_absorpt_correction_T_max  0.9156
_exptl_absorpt_correction_T_min  0.8648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing (1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_description       block
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.611
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.0018(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   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         13477
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.128
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1566P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2282
_refine_ls_wR_factor_ref         0.2601
_reflns_number_gt                7961
_reflns_number_total             13477
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja070224isi20070131_031118.cif
_cod_data_source_block           kip515
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-10
;
_cod_original_cell_volume        9001.5(17)
_cod_database_code               4109677