How innocent is thallium(I)? Corrected formulations of [Tl2Pd14(CO)9(PMe3)11][PF6]2 and [TlPd9(CO)9(PPh3)6][PF6] clusters previously reported as corresponding Au2Pd14 and AuPd9 clusters
Evgueni G. Mednikov; Lawrence F. Dahl; Chemical communications (Cambridge, England) 49 (2013) 1085–1087; doi:10.1039/c2cc37959g

data_7108813
_publ_section_title
;
 How innocent is thallium(I)? Corrected formulations of
 [Tl2Pd14(CO)9(PMe3)11][PF6]2 and [TlPd9(CO)9(PPh3)6][PF6] clusters
 previously reported as corresponding Au2Pd14 and AuPd9 clusters
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1085
_journal_page_last               1087
_journal_paper_doi               10.1039/c2cc37959g
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C124.26 H104.52 Cl1.32 F6 O10.65 P7 Pd9 Tl'
_chemical_formula_weight         3307.67
_chemical_name_common
;
palladium-thallium carbonylphosphine hexafluorophosphate
;
_chemical_name_systematic
;
tris(\m~3~-carbonyl)-hexakis(\m~2~-carbonyl)-hexakis
(triphenylphosphine)-thallium-nona-palladium
hexafluorophosphate tetrahydrofuran-methylenchloride
solvate
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   22.5771(8)
_cell_length_b                   22.5771(8)
_cell_length_c                   39.3024(15)
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1781
_cell_measurement_theta_min      2.3816
_cell_volume                     17349.5(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex2 diffractometer'
_diffrn_measurement_method       'w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            105353
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.948
_exptl_absorpt_correction_T_max  0.9434
_exptl_absorpt_correction_T_min  0.7814
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour
;
black; greenish-grey in transmitted light
;
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate crystal'
_exptl_crystal_F_000             9670
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.070
_refine_diff_density_min         -2.326
_refine_diff_density_rms         0.182
_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     433
_refine_ls_number_reflns         9600
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0608P)^2^+599.5322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                7675
_reflns_number_total             9600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc37959g.txt
_cod_data_source_block           dahl403
_cod_original_cell_volume        17349.5(9)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7108813