Discrete Air-Stable Nickel(II)–Palladium(II) Complexes as Catalysts for Suzuki–Miyaura Reactions
Zhao, Tiankun; Ghosh, Pokhraj; Martinez, Zachary; Liu, Xufeng; Meng, Xianggao; Darensbourg, Marcetta Y.; Organometallics 36 (2017) 1822–; doi:10.1021/acs.organomet.7b00176

data_4089287
_publ_section_title
;
 Discrete Air-Stable Nickel(II)--Palladium(II) Complexes as Catalysts for
 Suzuki--Miyaura Reactions
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              1822
_journal_paper_doi               10.1021/acs.organomet.7b00176
_journal_volume                  36
_journal_year                    2017
_chemical_formula_sum            'C35 H42 F12 N2 Ni P4 Pd S2'
_chemical_formula_weight         1071.82
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                97.428(2)
_cell_angle_beta                 100.758(2)
_cell_angle_gamma                110.794(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1451(15)
_cell_length_b                   13.733(2)
_cell_length_c                   16.647(2)
_cell_measurement_reflns_used    13335
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23,85
_cell_measurement_theta_min      1.84
_cell_volume                     2081.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13325
_diffrn_reflns_theta_full        23.85
_diffrn_reflns_theta_max         23.85
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.222
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_refine_diff_density_max         2.331
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0867P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1450
_reflns_number_gt                5227
_reflns_number_total             6316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7b00176_si_002.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4089287