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_4070675
_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            'C18 H23 N2 Ni0.5 O'
_chemical_formula_weight         312.74
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.568(5)
_cell_angle_beta                 82.827(5)
_cell_angle_gamma                79.743(5)
_cell_formula_units_Z            2
_cell_length_a                   8.548(3)
_cell_length_b                   9.595(3)
_cell_length_c                   11.491(4)
_cell_measurement_temperature    160(2)
_cell_volume                     843.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.882
_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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5394
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.492
_exptl_absorpt_correction_T_min  0.364
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'psi scan'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             334
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         3059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0549P)^2^+0.3375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                2839
_reflns_number_total             3059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700933y-file005.cif
_cod_data_source_block           sf3
_cod_original_cell_volume        842.9(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C18 H23 N2 Ni0.50 O'
_cod_database_code               4070675