Cross-Coupling of Aryltrimethylammonium Iodides with Arylzinc Reagents Catalyzed by Amido Pincer Nickel Complexes
Xue-Qi Zhang; Zhong-Xia Wang; Journal of Organic Chemistry 77 (2012) 3658–3663; doi:10.1021/jo300209d

data_4027126
_publ_section_title
;
 Cross-Coupling of Aryltrimethylammonium Iodides with Arylzinc Reagents
 Catalyzed by Amido Pincer Nickel Complexes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3658
_journal_page_last               3663
_journal_paper_doi               10.1021/jo300209d
_journal_volume                  77
_journal_year                    2012
_chemical_formula_sum            'C79 H72 Cl2 N8 Ni2 P2'
_chemical_formula_weight         1383.71
_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
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_cell_angle_alpha                111.060(2)
_cell_angle_beta                 93.1010(10)
_cell_angle_gamma                106.5450(10)
_cell_formula_units_Z            1
_cell_length_a                   9.8520(9)
_cell_length_b                   13.7371(14)
_cell_length_c                   14.6279(16)
_cell_measurement_reflns_used    706
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.262
_cell_measurement_theta_min      2.436
_cell_volume                     1743.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0921
_diffrn_reflns_av_sigmaI/netI    0.2850
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9276
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.9518
_exptl_absorpt_correction_T_min  0.8824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.2567
_refine_ls_R_factor_gt           0.0863
_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^)+(0.0380P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.2110
_reflns_number_gt                1662
_reflns_number_total             6089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo300209d_si_003.cif
_cod_data_source_block           100528a
_cod_database_code               4027126