2,4,6-Tris(pyridin-2-ylsulfanyl)-1,3,5-triazine
Galicia-López, Oscar; Morales-Morales, David; Hernández-Ortega, Simón; Acta Crystallographica Section E 63 (2007) o1635–o1637; doi:10.1107/S1600536807010045

data_2212760
_publ_section_title
;
 2,4,6-Tris(pyridin-2-ylsulfanyl)-1,3,5-triazine
;
_journal_coeditor_code           AV3075
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1635
_journal_page_last               o1637
_journal_paper_doi               10.1107/S1600536807010045
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H12 N6 S3'
_chemical_formula_moiety         'C18 H12 N6 S3'
_chemical_formula_sum            'C18 H12 N6 S3'
_chemical_formula_weight         408.52
_chemical_name_common            246TPST
_chemical_name_systematic
;
2,4,6-tris(pyridin-2-ylsulfanyl)-1,3,5-triazine
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.2018(7)
_cell_length_b                   16.7019(11)
_cell_length_c                   22.1016(14)
_cell_measurement_reflns_used    6733
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      31.31
_cell_measurement_theta_min      2.20
_cell_volume                     3765.9(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.0824
_diffrn_reflns_av_sigmaI/netI    0.1005
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30823
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.194
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.808
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         6608
_refine_ls_number_restraints     402
_refine_ls_restrained_S_all      0.802
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0112P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0553
_reflns_number_gt                3651
_reflns_number_total             6608
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3075.cif
_cod_data_source_block           I
_cod_database_code               2212760
_cod_database_fobs_code          2212760