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_4110416
_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_moiety         'C30 H62 F2 Ni2 P4'
_chemical_formula_sum            'C30 H62 F2 Ni2 P4'
_chemical_formula_weight         702.10
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 91.6470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6003(14)
_cell_length_b                   18.254(2)
_cell_length_c                   17.654(2)
_cell_measurement_temperature    173(2)
_cell_volume                     3736.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41409
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER 2001'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       'cut block'
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         8470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0455P)^2^+1.9749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                7139
_reflns_number_total             8470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0572553si20051024_055811.cif
_cod_data_source_block           aktripls
_cod_original_cell_volume        3736.7(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4110416