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_4027125
_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            'C35 H29 Cl N2 Ni P'
_chemical_formula_weight         602.73
_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                75.9010(10)
_cell_angle_beta                 87.844(2)
_cell_angle_gamma                70.9890(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4293(11)
_cell_length_b                   11.1260(14)
_cell_length_c                   14.4551(17)
_cell_measurement_reflns_used    2029
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.15
_cell_measurement_theta_min      2.473
_cell_volume                     1536.5(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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8096
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.8899
_exptl_absorpt_correction_T_min  0.7961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.122
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0470P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                3351
_reflns_number_total             5331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo300209d_si_002.cif
_cod_data_source_block           100509b
_cod_database_code               4027125