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_7108814
_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            'C45 H105 F12 O10 P13 Pd14 Tl2'
_chemical_formula_weight         3335.24
_chemical_name_common
;
palladium-thallium carbonylphosphine cluster
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.0150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4089(3)
_cell_length_b                   29.4180(6)
_cell_length_c                   19.6119(4)
_cell_measurement_reflns_used    9095
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.8048
_cell_measurement_theta_min      2.4963
_cell_volume                     8890.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex2 diffractometer'
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            268645
_diffrn_reflns_theta_full        31.51
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        '< 1'
_exptl_absorpt_coefficient_mu    6.663
_exptl_absorpt_correction_T_max  0.4307
_exptl_absorpt_correction_T_min  0.3851
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block crystal'
_exptl_crystal_F_000             6256
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.589
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         29593
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0203P)^2^+36.6156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                27150
_reflns_number_total             29593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc37959g.txt
_cod_data_source_block           dahl426
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7108814