Bis(μ-<i>N</i>-benzyl-<i>N</i>-methyldithiocarbamato)-1:2κ^3^<i>S</i>,<i>S</i>':<i>S</i>';1:2κ^3^<i>S</i>:<i>S</i>,<i>S</i>'-bis[bis(<i>N</i>-benzyl-<i>N</i>-methyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>')thallium(III)]
Rizzoli, Corrado; Ramalingam, Kuppukkannu; Alexander, Nagarajan; Acta Crystallographica Section E 64 (2008) m1020–m1021; doi:10.1107/S1600536808021004

data_2218867
_publ_section_title
Bis(\m-<i>N</i>-benzyl-<i>N</i>-methyldithiocarbamato)-1:2\k^3^<i>S</i>,<i>S</i>':<i>S</i>';1:2\k^3^<i>S</i>:<i>S</i>,<i>S</i>'-bis[bis(<i>N</i>-benzyl-<i>N</i>-methyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>')thallium(III)]
_journal_coeditor_code           AT2589
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1020
_journal_page_last               m1021
_journal_paper_doi               10.1107/S1600536808021004
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Tl2 (C9 H10 N S2)6]'
_chemical_formula_moiety         'C54 H60 N6 S12 Tl2'
_chemical_formula_sum            'C54 H60 N6 S12 Tl2'
_chemical_formula_weight         1586.57
_chemical_name_common
;
Bis(\m-<i>N</i>-benzyl-<i>N</i>-methyldithiocarbamato)-
1:2\k^3^<i>S</i>,<i>S</i>':<i>S</i>';1:2\k^3^<i>S</i>:<i>S</i>,<i>S</i>'-
bis[bis(<i>N</i>-benzyl-<i>N</i>-methyldithiocarbamato-
\k^2^<i>S</i>,<i>S</i>')thallium(III)]
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.539(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3326(9)
_cell_length_b                   9.9280(6)
_cell_length_c                   24.1379(16)
_cell_measurement_reflns_used    6832
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      3.0
_cell_volume                     3159.6(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and SCHAKAL (Keller, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PARST95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device       'Bruker SMART 1000  CCD'
_diffrn_measurement_method       \w
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39462
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.79
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.530
_exptl_absorpt_correction_T_max  0.282
_exptl_absorpt_correction_T_min  0.248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.740
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         8268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0165P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0440
_refine_ls_wR_factor_ref         0.0440
_reflns_number_gt                5534
_reflns_number_total             8268
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2589.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218867
_cod_database_fobs_code          2218867