Nickel(0)-Catalyzed Isomerization of an Aryne Complex: Formation of a Dinuclear Ni(I) Complex via C-H Rather than C-F Bond Activation
Alana L. Keen; Samuel A. Johnson; Journal of the American Chemical Society 128 (2006) 1806–1807; doi:10.1021/ja0572553

data_4110417
_publ_section_title
;
 Nickel(0)-Catalyzed Isomerization of an Aryne Complex: Formation of a
 Dinuclear Ni(I) Complex via C-H Rather than C-F Bond Activation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1806
_journal_page_last               1807
_journal_paper_doi               10.1021/ja0572553
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C36 H64 F4 Ni2 P4'
_chemical_formula_weight         814.17
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.3410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9544(13)
_cell_length_b                   18.671(2)
_cell_length_c                   19.607(2)
_cell_measurement_temperature    143(2)
_cell_volume                     4003.4(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44221
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER 2001'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       plate
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         9067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0429P)^2^+3.7682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                8132
_reflns_number_total             9067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0572553si20060106_020816.cif
_cod_data_source_block           akbcs
_cod_original_cell_volume        4003.3(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4110417