Cleavage of Carbon-Carbon Bonds in Aromatic Nitriles Using Nickel(0)
Juventino J. Garcia; Nicole M. Brunkan; William D. Jones; Journal of the American Chemical Society 124 (2002) 9547–9555; doi:10.1021/ja0204933

data_4115022
_publ_section_title
;
 Cleavage of Carbon-Carbon Bonds in Aromatic Nitriles Using Nickel(0)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9547
_journal_page_last               9555
_journal_paper_doi               10.1021/ja0204933
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C24 H38 N2 Ni P2'
_chemical_formula_weight         475.21
_chemical_name_common            (dippe)Ni(eta2-3-cyanoquinoline)
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.096(3)
_cell_length_b                   17.107(2)
_cell_length_c                   17.333(2)
_cell_measurement_reflns_used    3418
_cell_measurement_temperature    193(2)
_cell_volume                     5069.2(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1838
_diffrn_reflns_av_sigmaI/netI    0.1811
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15555
_diffrn_reflns_theta_full        20.10
_diffrn_reflns_theta_max         20.10
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.928000
_exptl_absorpt_correction_T_min  0.7272
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       plate
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          .02
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .28
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         4791
_refine_ls_number_restraints     313
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1525
_refine_ls_R_factor_gt           0.0972
_refine_ls_shift/su_max          0.103
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0796P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.1959
_reflns_number_gt                3171
_reflns_number_total             4791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0204933_4.cif
_cod_data_source_block           sadf_jonjg05
_cod_original_cell_volume        5069.3(12)
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               4115022