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_4078764
_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            'C38 H54 Br N5 Ni'
_chemical_formula_weight         719.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 108.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.215(4)
_cell_length_b                   9.0535(18)
_cell_length_c                   23.233(5)
_cell_measurement_reflns_used    27420
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      1.83
_cell_volume                     3832.4(15)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0838
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
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_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_T_max  0.8922
_exptl_absorpt_correction_T_min  0.7633
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
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_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
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_refine_ls_number_reflns         9130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+1.4660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                7392
_reflns_number_total             9130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300399j_si_001.cif
_cod_data_source_block           compound8
_cod_original_cell_volume        3832.4(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4078764