Remote Activation of Nickel Complexes by Coordination of B(C6F5)3to an Exocyclic Carbonitrile Functionality
Boardman, Brycelyn M.; Valderrama, Juan M.; Muñoz, Flor; Wu, Guang; Bazan, Guillermo C.; Rojas, Rene; Organometallics 27 (2008) 1671–; doi:10.1021/om700933y

data_4070674
_publ_section_title
;
 Remote Activation of Nickel Complexes by Coordination of B(C6F5)3to an
 Exocyclic Carbonitrile Functionality
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1671
_journal_paper_doi               10.1021/om700933y
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C43 H30 B F15 N2 Ni O'
_chemical_formula_weight         945.21
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.101(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3232(18)
_cell_length_b                   16.038(3)
_cell_length_c                   22.489(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3961.0(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_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  0.1650
_diffrn_reflns_av_sigmaI/netI    0.2124
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32048
_diffrn_reflns_theta_full        26.54
_diffrn_reflns_theta_max         26.54
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.357
_exptl_absorpt_correction_T_min  0.244
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'psi scan'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.799
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         7976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.799
_refine_ls_R_factor_all          0.1717
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                3122
_reflns_number_total             7976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700933y-file004.cif
_cod_data_source_block           bcf
_cod_original_cell_volume        3961.0(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4070674