2,4,6-Tris(methylthio)-1,3,5-triazine, 3-methyl-4,6-bis(methylthio)-1,3,5-triazine-2(3<i>H</i>)-thione, 1,3-dimethyl-4-methylthio-1,3,5-triazine-2,6(1<i>H</i>,3<i>H</i>)-dithione and 1,3,5-trimethyl-1,3,5-triazine-2,4,6(1<i>H</i>,3<i>H</i>,5<i>H</i>)-trithione
Greenberg, Mark; Shteiman, Vitaly; Kaftory, Menahem; Acta Crystallographica Section C 56 (2000) 465–468; doi:10.1107/S0108270100000214

data_2010820
_publ_section_title
;2,4,6-Tris(methylthio)-1,3,5-triazine,
 3-methyl-4,6-bis(methylthio)-1,3,5-triazine-2(3<i>H</i>)-thione,
 1,3-dimethyl-4-methylthio-1,3,5-triazine-2,6(1<i>H</i>,3<i>H</i>)-dithione
 and
 1,3,5-trimethyl-1,3,5-triazine-2,4,6(1<i>H</i>,3<i>H</i>,5<i>H</i>)-trithione
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              465
_journal_page_last               468
_journal_paper_doi               10.1107/S0108270100000214
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C6 H9 N3 S3'
_chemical_formula_weight         219.34
_chemical_name_common            SSS
_chemical_name_systematic
;
 2,4,6-Tris(methylthio)-1,3,5-triazine
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   8.898(2)
_cell_length_b                   8.898(2)
_cell_length_c                   6.947(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      2.6
_cell_volume                     476.3(2)
_computing_cell_refinement       'Philips PW 1100/20'
_computing_data_collection       'Philips PW 1100/20 (Philips, 1973)'
_computing_data_reduction
' PROCN (Hornstra & Stubbe, 1973; Goldberg, 1990)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and TEXSAN  (Molecular Structure Corporation, 1995'
_computing_publication_material  'WORD (Microsoft, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'PHILIPS PW 1100 four-circle diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .0841
_diffrn_reflns_av_sigmaI/netI    .0626
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1053
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  '120 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .726
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             228
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .12
_refine_diff_density_max         .227
_refine_diff_density_min         -.197
_refine_ls_extinction_coef       .033(6)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          .0641
_refine_ls_R_factor_gt           .0337
_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^)+(0.0324P)^2^+0.0347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0879
_reflns_number_gt                226
_reflns_number_total             313
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1377.cif
_cod_data_source_block           I
_cod_database_code               2010820