6-(4-Methylphenyl)-1,3,5-triazine-2,4-diamine–benzoic acid (1/1)
Thanigaimani, Kaliyaperumal; Khalib, Nuridayanti Che; Razak, Ibrahim Abdul; Lavanya, Palanisamy; Balasubramani, Kasthuri; Acta Crystallographica Section E 69 (2013) o968–o969; doi:10.1107/S1600536813013883

data_2237911
_publ_section_title
;
 6-(4-Methylphenyl)-1,3,5-triazine-2,4-diamine--benzoic acid (1/1)
;
_journal_coeditor_code           IS5271
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o968
_journal_page_last               o969
_journal_paper_doi               10.1107/S1600536813013883
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C10 H11 N5, C7 H6 O2'
_chemical_formula_moiety         'C10 H11 N5, C7 H6 O2'
_chemical_formula_sum            'C17 H17 N5 O2'
_chemical_formula_weight         323.36
_chemical_name_systematic
;
6-(4-Methylphenyl)-1,3,5-triazine-2,4-diamine--benzoic acid (1/1)
;
_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                117.2020(10)
_cell_angle_beta                 101.645(2)
_cell_angle_gamma                94.032(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4324(5)
_cell_length_b                   10.9717(3)
_cell_length_c                   11.2267(3)
_cell_measurement_reflns_used    7150
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      2.85
_cell_volume                     783.47(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16402
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9804
_exptl_absorpt_correction_T_min  0.9516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4578
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+1.1661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1567
_reflns_number_gt                3744
_reflns_number_total             4578
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5271.cif
_cod_data_source_block           I
_cod_database_code               2237911
_cod_database_fobs_code          2237911