A Heteroleptic Palladium(II) Complex Containing a Bidentate Carbene/Amido Ligand and 3-(Trifluoromethyl)-5-(2-pyridyl)pyrazolate: Fast Catalyst Activation in the Heck Coupling Reaction
Sie, Ming-Han; Hsieh, Yuan-Hsin; Tsai, Yi-Hua; Wu, Jia-Rong; Chen, Shih-Jung; Kumar, P. Vijaya; Lii, Jenn-Huei; Lee, Hon Man; Organometallics 29 (2010) 6473–; doi:10.1021/om100819q

data_4067088
_publ_section_title
;
 A Heteroleptic Palladium(II) Complex Containing a Bidentate Carbene/Amido
 Ligand and 3-(Trifluoromethyl)-5-(2-pyridyl)pyrazolate: Fast Catalyst
 Activation in the Heck Coupling Reaction
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6473
_journal_paper_doi               10.1021/om100819q
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C21 H17 F3 N6 O Pt'
_chemical_formula_sum            'C21 H17 F3 N6 O Pt'
_chemical_formula_weight         621.50
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                74.083(15)
_cell_angle_beta                 88.881(15)
_cell_angle_gamma                71.196(14)
_cell_formula_units_Z            2
_cell_length_a                   7.837(4)
_cell_length_b                   11.700(6)
_cell_length_c                   12.451(6)
_cell_measurement_reflns_used    4488
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.7
_cell_measurement_theta_min      2.8
_cell_volume                     1036.3(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'DIAMOND (Brandenburg, 1999)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0910
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13365
_diffrn_reflns_theta_full        28.76
_diffrn_reflns_theta_max         28.76
_diffrn_reflns_theta_min         1.71
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.824
_exptl_absorpt_correction_T_max  0.3572
_exptl_absorpt_correction_T_min  0.1316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.276
_refine_diff_density_min         -2.920
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                3545
_reflns_number_total             5224
_reflns_threshold_expression     I>2\s
_cod_data_source_file            om100819q_si_002.cif
_cod_data_source_block           5
_cod_database_code               4067088