2,4,6-Triamino-1,3,5-triazin-1-ium 4-methylbenzenesulfonate monohydrate
Li, Xue-Mei; Lu, Li-Ping; Feng, Si-Si; Zhang, Hong-Mei; Qin, Shi-Dong; Zhu, Miao-Li; Acta Crystallographica Section E 61 (2005) o811–o813; doi:10.1107/S1600536805005842

data_2205604
_publ_section_title
;
 2,4,6-Triamino-1,3,5-triazin-1-ium 4-methylbenzenesulfonate
 monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o811
_journal_page_last               o813
_journal_paper_doi               10.1107/S1600536805005842
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C3 H7 N6 +, C7 H7 O3 S -, H2 O'
_chemical_formula_moiety         'C3 H7 N6 +, C7 H7 O3 S -, H2 O'
_chemical_formula_sum            'C10 H16 N6 O4 S'
_chemical_formula_weight         316.35
_chemical_name_systematic
;
2,4,6-triamino-1,3,5-triazin-1-ium 4-methylbenzenesulfonate 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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.229(4)
_cell_angle_beta                 92.625(4)
_cell_angle_gamma                105.200(5)
_cell_formula_units_Z            2
_cell_length_a                   6.413(2)
_cell_length_b                   7.285(3)
_cell_length_c                   15.654(6)
_cell_measurement_reflns_used    1979
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      2.6
_cell_volume                     697.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART 1K 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  0.016
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3382
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.3
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.9034
_exptl_absorpt_correction_T_min  0.9034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.31
_refine_ls_extinction_coef       0.061(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2390
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0813P)^2^+0.2249P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.132
_refine_ls_wR_factor_ref         0.136
_reflns_number_gt                2072
_reflns_number_total             2390
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6211.cif
_cod_data_source_block           I
_cod_original_cell_volume        697.7(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2205604
_cod_database_fobs_code          2205604