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_4111569
_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            'C66 H63 Tl3'
_chemical_formula_weight         1469.27
_chemical_name_common            (DmpTl)3
_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                 117.601(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.2335(14)
_cell_length_b                   14.0989(10)
_cell_length_c                   20.1848(13)
_cell_measurement_reflns_used    934
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.354
_cell_measurement_theta_min      2.301
_cell_volume                     5355.0(6)
_computing_cell_refinement       'Bruker SAINT 6.33B (Bruker 2002)'
_computing_data_collection       'Bruker SMART 5.054 (Burker 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_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52060
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.80
_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    9.046
_exptl_absorpt_correction_T_max  0.3641
_exptl_absorpt_correction_T_min  0.1599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sADABS 2.04 (Bruker 2002)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_description       prism
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.114
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.000116(12)
_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   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         10515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0222
_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^)+(0.0194P)^2^+11.6383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0486
_refine_ls_wR_factor_ref         0.0502
_reflns_number_gt                9434
_reflns_number_total             10515
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            ja0432259si20041110_010923.cif
_cod_data_source_block           adp89
_cod_database_code               4111569