Evidence for a NiI Active Species in the Catalytic Cross-Coupling of Alkyl Electrophiles
Thomas J. Anderson; Gavin D. Jones; David A. Vicic; Journal of the American Chemical Society 126 (2004) 8100–8101; doi:10.1021/ja0483903

data_4112727
_publ_section_title
;
 Evidence for a NiI Active Species in the Catalytic Cross-Coupling of
 Alkyl Electrophiles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8100
_journal_page_last               8101
_journal_paper_doi               10.1021/ja0483903
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C27 H35 I N3 Ni '
_chemical_formula_sum            'C27 H35 I N3 Ni'
_chemical_formula_weight         587.20
_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'
_cell_angle_alpha                90
_cell_angle_beta                 99.985(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.429(12)
_cell_length_b                   12.149(8)
_cell_length_c                   21.08(2)
_cell_measurement_reflns_used    171
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      27.8764
_cell_measurement_theta_min      1.9413
_cell_volume                     2630(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.9619
_diffrn_measured_fraction_theta_max 0.9742
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15442
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         27.87
_exptl_absorpt_coefficient_mu    1.930
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6655
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       prism
_exptl_crystal_F_000             1196.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.45
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     299
_refine_ls_number_reflns         6135
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0910P)^2^+4.5864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                5376
_reflns_number_total             15442
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0483903si20040321_073905_2.cif
_cod_data_source_block           '_tpyNiI'
_cod_original_cell_volume        2630.5(40)
_cod_original_formula_sum        'C27 H35 I N3 Ni '
_cod_database_code               4112727