C‒Br Activation of Aryl Bromides at Ni0(NHC)2: Stoichiometric Reactions, Catalytic Application in Suzuki‒Miyaura Cross-Coupling, and Catalyst Degradation
Zell, Thomas; Fischer, Peter; Schmidt, David; Radius, Udo; Organometallics 31 (2012) 5065–; doi:10.1021/om300399j

data_4078765
_publ_section_title
;
 C--Br Activation of Aryl Bromides at Ni0(NHC)2: Stoichiometric Reactions,
 Catalytic Application in Suzuki--Miyaura Cross-Coupling, and Catalyst
 Degradation
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              5065
_journal_paper_doi               10.1021/om300399j
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C30 H42 Br4 N4 Ni'
_chemical_formula_weight         837.02
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 106.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.236(4)
_cell_length_b                   20.872(4)
_cell_length_c                   16.673(3)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      1.00
_cell_volume                     7090(3)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'area detector'
_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  0.0809
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54141
_diffrn_reflns_theta_full        26.72
_diffrn_reflns_theta_max         26.72
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    5.080
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.232
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         14115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0816
_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^)+(0.1336P)^2^+21.3082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2208
_refine_ls_wR_factor_ref         0.2370
_reflns_number_gt                10779
_reflns_number_total             14115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300399j_si_001.cif
_cod_data_source_block           compound11
_cod_original_cell_volume        7090(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4078765