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_2010823
_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            NNN(sss)
_chemical_name_systematic
;
 1,3,5-Trimethyl-1,3,5-triazine-2,4,6(1H,3H,5H)-trithione
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.2470(10)
_cell_length_b                   8.7920(10)
_cell_length_c                   16.1650(10)
_cell_measurement_reflns_used    3563
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      1.41
_cell_volume                     1937.6(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor,1997)'
_computing_data_collection       'Kappa-CCD Software (Nonius, 1998)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and TEXSAN  (Molecular Structure Corporation, 1995)'
_computing_publication_material  'WORD (Microsoft, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .993
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device_type  'Nonius Kappa-CCD diffractometer'
_diffrn_measurement_method       '\f scans'
_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  .0830
_diffrn_reflns_av_sigmaI/netI    .0311
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15863
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    .714
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trigonal prism'
_exptl_crystal_F_000             912
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .15
_refine_diff_density_max         .384
_refine_diff_density_min         -.319
_refine_ls_abs_structure_details 'Flack  (1983)'
_refine_ls_abs_structure_Flack   -.06(14)
_refine_ls_extinction_coef       .0089(12)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3563
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          .0595
_refine_ls_R_factor_gt           .0558
_refine_ls_shift/su_max          .008
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0599P)^2^+4.3506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1492
_reflns_number_gt                3323
_reflns_number_total             3563
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1377.cif
_cod_data_source_block           IV
_cod_original_cell_volume        1937.50(10)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2010823
_cod_database_fobs_code          2010823