The trigonal‒bipyramidal triiodothallium(III) complex [TlI~3~{(CH~3~)~2~SO}~2~]
Ma, Guibin; Fischer, Andreas; Glaser, Julius; Acta Crystallographica Section C 58 (2002) m177–m178; doi:10.1107/S0108270101020649

data_2012541
_publ_section_title
;
 The trigonal--bipyramidal triiodothallium(III) complex
 [TlI~3~{(CH~3~)~2~SO}~2~]
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m177
_journal_page_last               m178
_journal_paper_doi               10.1107/S0108270101020649
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[TlI~3~{(CH~3~)~2~SO}~2~]'
_chemical_formula_moiety         'C4 H12 I3 O2 S2 Tl '
_chemical_formula_sum            'C4 H12 I3 O2 S2 Tl'
_chemical_formula_weight         741.341
_chemical_name_systematic
;
 ?
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.065(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8785(3)
_cell_length_b                   14.9833(6)
_cell_length_c                   12.5835(5)
_cell_measurement_reflns_used    10534
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     1637.00(11)
_computing_cell_refinement       'maXus (Mackay et al., 1999)'
_computing_data_collection       'maXus (Mackay et al., 1999)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996) and maXus?'
_computing_publication_material  'maXus (Mackay et al., 1999)??'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full .985
_diffrn_measured_fraction_theta_max .985
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_reflns_av_R_equivalents  .0653
_diffrn_reflns_av_sigmaI/netI    .0430
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7155
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_exptl_absorpt_coefficient_mu    15.756
_exptl_absorpt_correction_T_max  .2647
_exptl_absorpt_correction_T_min  .0388
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'HABITUS (Herrendorf & Baernighausen, 1993)'
_exptl_crystal_colour            'Yellow red'
_exptl_crystal_density_diffrn    3.008
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .27
_exptl_crystal_size_min          .20
_refine_diff_density_max         1.616
_refine_diff_density_min         -1.866
_refine_ls_extinction_coef       .0017(2)
_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   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         1842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          .0444
_refine_ls_R_factor_gt           .0411
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+14.8122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1015
_refine_ls_wR_factor_ref         .1046
_reflns_number_gt                1715
_reflns_number_total             1842
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bj1035.cif
_cod_data_source_block           I
_cod_original_cell_volume        1637.00(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C4 H12 I3 O2 S2 Tl '
_cod_database_code               2012541