Oxidative Addition of Aryl Electrophiles to a Prototypical Nickel(0) Complex: Mechanism and Structure/Reactivity Relationships
Bajo, Sonia; Laidlaw, Gillian; Kennedy, Alan R.; Sproules, Stephen; Nelson, David J.; Organometallics 36 (2017) 1662–; doi:10.1021/acs.organomet.7b00208

data_4089301
_publ_section_title
;
 Oxidative Addition of Aryl Electrophiles to a Prototypical Nickel(0)
 Complex: Mechanism and Structure/Reactivity Relationships
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1662
_journal_paper_doi               10.1021/acs.organomet.7b00208
_journal_volume                  36
_journal_year                    2017
_chemical_formula_sum            'C71 H62 Br2 Fe2 Ni2 O0.75 P4'
_chemical_formula_weight         1440.03
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.188(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.0416(4)
_cell_length_b                   13.7277(2)
_cell_length_c                   18.7831(3)
_cell_measurement_reflns_used    5966
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.3830
_cell_measurement_theta_min      2.9378
_cell_volume                     6197.76(17)
_computing_cell_refinement       CrysalisPro
_computing_data_collection       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       '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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15193
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.98
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    2.494
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7468
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+11.7760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                5781
_reflns_number_total             7468
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om7b00208_si_002.cif
_cod_data_source_block           nelson_nii
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4089301