2,4,6-Tris(4-pyridylmethylsulfanyl)-1,3,5-triazine monohydrate
Amoore, Jarrod J. M.; Kepert, Cameron J.; Acta Crystallographica Section E 61 (2005) o1900–o1901; doi:10.1107/S1600536805016132

data_2205989
_publ_section_title
;
 2,4,6-Tris(4-pyridylmethylsulfanyl)-1,3,5-triazine monohydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1900
_journal_page_last               o1901
_journal_paper_doi               10.1107/S1600536805016132
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C21 H18 N6 S3, H2 O'
_chemical_formula_moiety         'C21 H18 N6 S3, H2 O'
_chemical_formula_sum            'C21 H20 N6 O S3'
_chemical_formula_weight         468.61
_chemical_name_common            4-TPST
_chemical_name_systematic
;
2,4,6-Tris(4-pyridylmethylsulfanyl)-1,3,5-triazine monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                73.9052(18)
_cell_angle_beta                 85.9455(19)
_cell_angle_gamma                81.3899(19)
_cell_formula_units_Z            2
_cell_length_a                   8.4360(10)
_cell_length_b                   10.8759(12)
_cell_length_c                   12.1904(14)
_cell_measurement_reflns_used    5238
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.0155
_cell_measurement_theta_min      2.2465
_cell_volume                     1062.0(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'XCIF (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10553
_diffrn_reflns_theta_full        28.10
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.6826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                4257
_reflns_number_total             4892
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6077.cif
_cod_data_source_block           I
_cod_original_cell_volume        1062.0(4)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               2205989
_cod_database_fobs_code          2205989