2-Amino-4-phenyl-4<i>H</i>,10<i>H</i>-1,3,5-triazino[1,2-<i>a</i>]benzimidazol-3-ium chloride
Mohamed, Shaaban K.; El-Remaily, Mahmoud A. A.; Soliman, Ahmed M.; Abdel-Ghany, Hossam; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) o1154–; doi:10.1107/S1600536811013766

data_2229932
_publ_section_title
;
 2-Amino-4-phenyl-4<i>H</i>,10<i>H</i>-1,3,5-triazino[1,2-<i>a</i>]benzimidazol-3-ium
 chloride
;
_journal_coeditor_code           BT5515
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1154
_journal_paper_doi               10.1107/S1600536811013766
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H14 N5 +, Cl -'
_chemical_formula_moiety         'C15 H14 N5 +, Cl -'
_chemical_formula_sum            'C15 H14 Cl N5'
_chemical_formula_weight         299.76
_chemical_name_systematic
;
2-Amino-4-phenyl-4<i>H</i>,10<i>H</i>-1,3,5-
triazino[1,2-<i>a</i>]benzimidazol-3-ium chloride
;
_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                83.306(4)
_cell_angle_beta                 70.956(5)
_cell_angle_gamma                81.523(4)
_cell_formula_units_Z            2
_cell_length_a                   8.6454(5)
_cell_length_b                   9.0440(4)
_cell_length_c                   9.7182(6)
_cell_measurement_reflns_used    4762
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.3174
_cell_measurement_theta_min      4.8229
_cell_volume                     708.51(7)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7924
_diffrn_reflns_theta_full        74.49
_diffrn_reflns_theta_max         74.49
_diffrn_reflns_theta_min         4.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.389
_exptl_absorpt_correction_T_max  0.9538
_exptl_absorpt_correction_T_min  0.6466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2818
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0582P)^2^+0.4089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                2667
_reflns_number_total             2818
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5515.cif
_cod_data_source_block           I
_cod_database_code               2229932
_cod_database_fobs_code          2229932