Amino-[(1H-benzimidazol-2-yl)amino]-methaniminium 4-methyl-benzene-sulfonate.
Mohamed, Shaaban K.; Akkurt, Mehmet; Elremaily, Mahmoud A. A.; Ali, Ali M.; Albayati, Mustafa R.; Acta crystallographica. Section E, Structure reports online 69 (2013) o1543–4; doi:10.1107/S1600536813024975

data_2311190
_publ_section_title
;
 Amino-[(1H-benzimidazol-2-yl)amino]-methaniminium
 4-methyl-benzene-sulfonate.
;
_journal_coeditor_code           SJ5349
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Structure reports online'
_journal_page_first              o1543
_journal_page_last               4
_journal_paper_doi               10.1107/S1600536813024975
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C8 H10 N5 +, C7 H7 O3 S -'
_chemical_formula_moiety         'C8 H10 N5 +, C7 H7 O3 S -'
_chemical_formula_sum            'C15 H17 N5 O3 S'
_chemical_formula_weight         347.41
_chemical_name_systematic
;
Amino[(1<i>H</i>-benzimidazol-2-yl)amino]methaniminium 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'
_cell_angle_alpha                90
_cell_angle_beta                 90.013(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.3821(4)
_cell_length_b                   17.8077(7)
_cell_length_c                   14.5112(5)
_cell_measurement_reflns_used    9624
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.45
_cell_volume                     3199.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20618
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5679
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0495P)^2^+1.3622P] where P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                4108
_reflns_number_total             5679
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5349sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311190