Palladium Complexes Containing Large Fused Aromatic N−N Ligands as Efficient Catalysts for the CO/Styrene Copolymerization
Bergman, Sheba D.; Goldberg, Israel; Carfagna, Carla; Mosca, Luca; Kol, Moshe; Milani, Barbara; Organometallics 25 (2006) 6014–; doi:10.1021/om060624z

data_4074415
_publ_section_title
;
 Palladium Complexes Containing Large Fused Aromatic N&#x2212;N Ligands as
 Efficient Catalysts for the CO/Styrene Copolymerization
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              6014
_journal_paper_doi               10.1021/om060624z
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C36 H20 N8 Pd, F6 P'
_chemical_formula_sum            'C36 H20 F6 N8 P Pd'
_chemical_formula_weight         815.97
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 104.1563(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.8560(5)
_cell_length_b                   21.4614(5)
_cell_length_c                   8.2591(2)
_cell_measurement_reflns_used    4573
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.41
_cell_volume                     4271.98(17)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.6 deg. Phi & 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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15862
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0873P)^2^+2.8251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                3260
_reflns_number_total             3854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060624zsi20060712_090124.cif
_cod_data_source_block           mk140sq
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4074415