Tetramethylammonium Tris(thiobenzoato-<i>O</i>,<i>S</i>)tin(II)
Vittal, J. J.; Dean, P. A. W.; Acta Crystallographica Section C 52 (1996) 1180–1182; doi:10.1107/S0108270196000583

data_2004852
_publ_section_title
;
 Tetramethylammonium Tris(thiobenzoato-<i>O</i>,<i>S</i>)tin(II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1180
_journal_page_last               1182
_journal_paper_doi               10.1107/S0108270196000583
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     '[Me~4~N][Sn(SCOPh)~3~]'
_chemical_formula_iupac          '(C4 H12 N1) [Sn1 (C7 H5 O1 S1)3]'
_chemical_formula_structural     '[(CH~3~)~4~N][Sn(SCOC~6~H~5~)~3~]'
_chemical_formula_sum            'C25 H27 N O3 S3 Sn'
_chemical_formula_weight         604.35
_chemical_name_systematic
;
Tetramethylammonium trithiobenzoatotin(II)
;
_space_group_IT_number           161
_symmetry_cell_setting           'rhombohedral (on hexagonal axes)'
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   12.709(2)
_cell_length_b                   12.709(2)
_cell_length_c                   28.667(6)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.50
_cell_measurement_theta_min      12.34
_cell_volume                     4009.9(12)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1990)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       2\q/\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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1881
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        'intensity variation: 3.6%'
_diffrn_standards_interval_count 297
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   'SHELXTL/PC Gaussian (Sheldrick, 1990b)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      1.50(5)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       cube
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.38
_refine_ls_abs_structure_details 'Flack (1983) parameter = 0.05(9)'
_refine_ls_abs_structure_Flack   0.05(9)
_refine_ls_extinction_coef       0.00025(8)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.056
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1076
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.058
_refine_ls_restrained_S_obs      1.073
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_obs          0.0251
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.038P)^2^ + 2.279P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0635
_refine_ls_wR_factor_obs         0.0626
_reflns_number_observed          1022
_reflns_number_total             1076
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1045.cif
_cod_data_source_block           PAWD2
_cod_original_cell_volume        4009.6(14)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'C25 H27 N1 O3 S3 Sn1'
_cod_database_code               2004852