Role of Electron-Withdrawing Remote Substituents in Neutral Nickel(II) Polymerization Catalysts
Osichow, Anna; Göttker-Schnetmann, Inigo; Mecking, Stefan; Organometallics 32 (2013) 5239–; doi:10.1021/om400757f

data_4081472
_publ_section_title
;
 Role of Electron-Withdrawing Remote Substituents in Neutral Nickel(II)
 Polymerization Catalysts
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              5239
_journal_paper_doi               10.1021/om400757f
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C49 H42 I2 N5 Ni O9 P'
_chemical_formula_sum            'C49 H42 I2 N5 Ni O9 P'
_chemical_formula_weight         1188.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.009(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6028(13)
_cell_length_b                   10.0027(7)
_cell_length_c                   29.372(3)
_cell_measurement_reflns_used    24424
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      1.39
_cell_volume                     4874.9(7)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1561
_diffrn_reflns_av_sigmaI/netI    0.0837
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            59262
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.23
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.758
_exptl_absorpt_correction_T_max  0.8128
_exptl_absorpt_correction_T_min  0.6411
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.607
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         8911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0770P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                5673
_reflns_number_total             8911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400757f_si_001.cif
_cod_data_source_block           f:\x_ray\gs13_013
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4081472