Synthesis of Pd3Tl and Pd6Tl2 Complexes Based on a Trinuclear Aryl-Palladium(II) Complex Acting as a Metallaligand Toward Thallium(I) Through Tl-Arene and Tl-I Bonds
José Vicente; Rashmi V. Shenoy; Eloísa Martínez-Viviente; Peter G. Jones; Inorganic Chemistry 50 (2011) 7189–7194; doi:10.1021/ic2007793

data_4325805
_publ_section_title
;
 Synthesis of Pd3Tl and Pd6Tl2 Complexes Based on a Trinuclear
 Aryl-Palladium(II) Complex Acting as a Metallaligand Toward Thallium(I)
 Through Tl-Arene and Tl-I Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7189
_journal_page_last               7194
_journal_paper_doi               10.1021/ic2007793
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C68.5 H91 Cl3 F3 I3 N6 O3 Pd3 S Tl'
_chemical_formula_weight         2146.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 117.2280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.7626(10)
_cell_length_b                   38.8459(18)
_cell_length_c                   20.8292(9)
_cell_measurement_reflns_used    8641
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      2.35
_cell_volume                     15657.6(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.164
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.1046
_diffrn_reflns_av_sigmaI/netI    0.0943
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            237161
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    4.095
_exptl_absorpt_correction_T_max  0.8870
_exptl_absorpt_correction_T_min  0.6004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_description       lath
_exptl_crystal_F_000             8320
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.956
_refine_diff_density_min         -1.575
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment
'mesityl methyls as rigid groups, others riding'
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1622
_refine_ls_number_reflns         31978
_refine_ls_number_restraints     1512
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+84.5213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                19119
_reflns_number_total             31978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2007793_si_001_1.cif
_cod_data_source_block           rath
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4325805