Crystal structure and Hirshfeld surface analysis of 2,4-di-amino-6-phenyl-1,3,5-triazin-1-ium 4-methyl-benzene-sulfonate.
Sangeetha, Ramalingam; Balasubramani, Kasthuri; Thanigaimani, Kaliyaperumal; Jose Kavitha, Savaridasson; Acta crystallographica. Section E, Crystallographic communications 74 (2018) 1159–1162; doi:10.1107/S2056989018010368

data_2311581
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 2,4-di-amino-6-phenyl-1,3,5-triazin-1-ium 4-methyl-benzene-sulfonate.
;
_journal_coeditor_code           JJ2200
_journal_issue                   'Pt 8'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1159
_journal_page_last               1162
_journal_paper_doi               10.1107/S2056989018010368
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C9 H10 N5 +, C7 H7 O3 S -'
_chemical_formula_moiety         'C9 H10 N5 +, C7 H7 O3 S -'
_chemical_formula_sum            'C16 H17 N5 O3 S'
_chemical_formula_weight         359.41
_chemical_name_systematic
;
2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium 4-methylbenzenesulfonate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.468(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0060(6)
_cell_length_b                   20.7269(11)
_cell_length_c                   7.6213(4)
_cell_measurement_reflns_used    6410
_cell_measurement_temperature    296
_cell_measurement_theta_max      56.439
_cell_measurement_theta_min      5.739
_cell_volume                     1723.83(16)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0332
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            20842
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      1.381
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.431
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0845P)^2^+0.7378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                3325
_reflns_number_total             4273
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jj2200sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311581