Boryl-metal bonds facilitate cobalt/nickel-catalyzed olefin hydrogenation.
Lin, Tzu-Pin; Peters, Jonas C.; Journal of the American Chemical Society 136 (2014) 13672–13683; doi:10.1021/ja504667f

data_4122623
_publ_section_title
;
 Boryl-metal bonds facilitate cobalt/nickel-catalyzed olefin
 hydrogenation.
;
_journal_issue                   39
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13672
_journal_page_last               13683
_journal_paper_doi               10.1021/ja504667f
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C64 H56 B2 N4 Ni2 P4'
_chemical_formula_weight         1144.04
_chemical_name_common            3_[(PhPBP)Ni]
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                97.033(2)
_cell_angle_beta                 108.039(2)
_cell_angle_gamma                115.166(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0122(5)
_cell_length_b                   14.2187(6)
_cell_length_c                   18.0030(7)
_cell_measurement_temperature    100(2)
_cell_volume                     2738.7(2)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker APEX'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0590
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            95527
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.645
_diffrn_reflns_theta_min         1.656
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       block
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
;
 Flack x determined using 10849 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.015(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         32638
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0373P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0933
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.939
_reflns_number_gt                26963
_reflns_number_total             32638
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja504667f_si_002.cif
_cod_data_source_block           mm
_cod_depositor_comments
'Adding full bibliography for 4122621--4122627.cif.'
_cod_database_code               4122623
_shelx_estimated_absorpt_t_min   0.935
_shelx_estimated_absorpt_t_max   0.959
_shelxl_version_number           2013-2
_shelx_res_checksum              94644