Formation of thallium(i) sandwich M3TlM3 clusters, [(μ6-Tl)M6(μ2-CO)6(PEt3)6]+ (M = Pt, Pd), with two unconnected triangular M3(μ2-CO)3(PEt3)3 units: implications of comparative analysis of isostructural 5d106s2 Tl(i)–(M3)2 sandwiches (M = Pt, Pd) with known 5d10 Au(i)–(Pt3)2 sandwich
Mednikov, Evgueni G.; Dahl, Lawrence F.; Dalton Transactions  (2003) 3117–3125; doi:10.1039/b304409m

data_7013101
_publ_section_title
;
 Formation of thallium(i) sandwich M3TlM3 clusters,
 [(\m6-Tl)M6(\m2-CO)6(PEt3)6]+ (M = Pt, Pd), with two
 unconnected triangular M3(\m2-CO)3(PEt3)3 units: implications of
 comparative analysis of isostructural 5d106s2 Tl(i)--(M3)2 sandwiches
 (M = Pt, Pd) with known 5d10 Au(i)--(Pt3)2 sandwich
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              3117
_journal_page_last               3125
_journal_paper_doi               10.1039/b304409m
_journal_year                    2003
_chemical_formula_sum            'C42 H90 F6 O6 P7 Pd6 Tl'
_chemical_formula_weight         1864.70
_chemical_name_common
'Bis(1,2; 2,3; 1,3-tri-m-carbonyl-1,2,3-tris(triethylphosphine)tri-palladium)-thallium(i) (6 Pd-Pd) (6 Tl-Pd) hexafluorophosphate'
_chemical_name_systematic
'Bis[1,2; 2,3; 1,3-tri-m-carbonyl-1,2,3-tris(triethylphosphine)tri-palladium]-thallium(I) (6 Pd-Pd) (6 Tl-Pd) hexafluorophosphate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 94.841(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.949(3)
_cell_length_b                   24.623(3)
_cell_length_c                   22.480(2)
_cell_measurement_temperature    100(2)
_cell_volume                     12658(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SMART CCD 1000 area detector difractometer'
_diffrn_measurement_method       'w 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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            57499
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        <1%
_exptl_absorpt_coefficient_mu    4.435
_exptl_absorpt_correction_T_max  0.4708
_exptl_absorpt_correction_T_min  0.3496
_exptl_crystal_colour            'dark red-green'
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block-shaped crystal'
_exptl_crystal_F_000             7248
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.395
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.769
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         15576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.769
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0305
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                13737
_reflns_number_total             15576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304409m.txt
_cod_data_source_block           dahl168
_cod_original_cell_volume        12658(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7013101