Synthesis and Reactivity of Dimeric Ar'TlTlAr' and Trimeric (Ar''Tl)3 (Ar', Ar'' = Bulky Terphenyl Group) Thallium(I) Derivatives: Tl(I)-Tl(I) Bonding in Species Ligated by Monodentate Ligands
Robert J. Wright; Andrew D. Phillips; Shirley Hino; Philip P. Power; Journal of the American Chemical Society 127 (2005) 4794–4799; doi:10.1021/ja0432259

data_4111567
_publ_section_title
;
 Synthesis and Reactivity of Dimeric Ar'TlTlAr' and Trimeric (Ar''Tl)3
 (Ar', Ar'' = Bulky Terphenyl Group) Thallium(I) Derivatives: Tl(I)-Tl(I)
 Bonding in Species Ligated by Monodentate Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4794
_journal_page_last               4799
_journal_paper_doi               10.1021/ja0432259
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C60 H74 Tl2'
_chemical_formula_weight         1203.93
_chemical_melting_point          447(1)
_chemical_name_common            (Dipp*Tl)2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.648(5)
_cell_length_b                   15.547(4)
_cell_length_c                   16.395(5)
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.347
_cell_measurement_theta_min      2.333
_cell_volume                     5263(2)
_computing_cell_refinement       'Bruker SAINT 6.33B (Bruker 2002)'
_computing_data_collection       'Bruker SMART 5.054 (Bruker 2002)'
_computing_data_reduction        'Bruker SAINT 6.33B (Bruker 2002)'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47509
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_time
;
frames measured at beginning and end of data collection 
;
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    6.151
_exptl_absorpt_correction_T_max  0.2977
_exptl_absorpt_correction_T_min  0.1149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.0 (Bruker 2002)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.26
_refine_diff_density_max         5.073
_refine_diff_density_min         -4.082
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       0.00011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0402P)^2^+70.0491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                4378
_reflns_number_total             5168
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            ja0432259si20041110_010847.cif
_cod_data_source_block           adp63
_cod_database_code               4111567