Novel Metal-Mediated (M = Pd, Pt) Coupling between Isonitriles and Benzophenone Hydrazone as a Route to Aminocarbene Complexes Exhibiting High Catalytic Activity (M = Pd) in the Suzuki−Miyaura Reaction
Luzyanin, Konstantin V.; Tskhovrebov, Alexander G.; Carias, M. Carolina; Guedes da Silva, M. Fátima C.; Pombeiro, Armando J. L.; Kukushkin, Vadim Yu.; Organometallics 28 (2009) 6559–; doi:10.1021/om900682v

data_4083434
_publ_section_title
;
 Novel Metal-Mediated (M = Pd, Pt) Coupling between Isonitriles and
 Benzophenone Hydrazone as a Route to Aminocarbene Complexes Exhibiting
 High Catalytic Activity (M = Pd) in the Suzuki&#x2212;Miyaura Reaction
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6559
_journal_paper_doi               10.1021/om900682v
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C31 H30 Cl2 N4 Pd'
_chemical_formula_sum            'C31 H30 Cl2 N4 Pd'
_chemical_formula_weight         635.89
_chemical_name_systematic
;
 ?
;
_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                71.342(3)
_cell_angle_beta                 76.117(4)
_cell_angle_gamma                68.708(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2783(6)
_cell_length_b                   11.5467(7)
_cell_length_c                   13.7539(8)
_cell_measurement_reflns_used    7856
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.40
_cell_volume                     1426.74(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18319
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.8064
_exptl_absorpt_correction_T_min  0.7575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0248P)^2^+2.1346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                4248
_reflns_number_total             5111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            compound11.cif
_cod_data_source_block           compound11
_cod_database_code               4083434