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_2010822
_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            SNN
_chemical_name_systematic
;
 1,3-Dimethyl-4-methylthio-1,3,5-triazine-2,6(1H,3H)-dithione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.30(5)
_cell_angle_beta                 100.65(5)
_cell_angle_gamma                93.05(5)
_cell_formula_units_Z            6
_cell_length_a                   9.618(5)
_cell_length_b                   11.435(6)
_cell_length_c                   13.910(7)
_cell_measurement_reflns_used    5974
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.17
_cell_volume                     1425.9(14)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO-SMN
_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_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full .914
_diffrn_measured_fraction_theta_max .914
_diffrn_measurement_device_type  'Kappa CCD'
_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  .019
_diffrn_reflns_av_sigmaI/netI    .0442
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21286
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    .728
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trigonal prism'
_exptl_crystal_F_000             684
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         .379
_refine_diff_density_min         -.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          .0603
_refine_ls_R_factor_gt           .0439
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0549P)^2^+0.5239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1291
_reflns_number_gt                4595
_reflns_number_total             5970
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1377.cif
_cod_data_source_block           III
_cod_original_cell_volume        1425.9(2)
_cod_database_code               2010822
_cod_database_fobs_code          2010822