A 1:1 cocrystal of 4-(dimethylamino)benzaldehyde and 6-phenyl-1,3,5-triazine-2,4-diamine
Habibi, Mohammad Hossein; Zendehdel, Mahmoud; Barati, Kazem; Harrington, Ross W.; Clegg, William; Acta Crystallographica Section C 63 (2007) o474–o476; doi:10.1107/S0108270107031307

data_2016104
_publ_section_title
;
 A 1:1 cocrystal of 4-(dimethylamino)benzaldehyde and
 6-phenyl-1,3,5-triazine-2,4-diamine
;
_journal_coeditor_code           SF3045
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o474
_journal_page_last               o476
_journal_paper_doi               10.1107/S0108270107031307
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H11 N O , C9 H9 N5'
_chemical_formula_moiety         'C9 H11 N O , C9 H9 N5'
_chemical_formula_sum            'C18 H20 N6 O'
_chemical_formula_weight         336.40
_chemical_name_systematic
;
4-(dimethylamino)benzaldehyde--6-phenyl-1,3,5-triazine-2,4-diamine (1/1)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.380(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.848(3)
_cell_length_b                   10.689(2)
_cell_length_c                   20.078(5)
_cell_measurement_reflns_used    7006
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.2
_cell_volume                     3400.2(12)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       'thin-slice \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14907
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0446
_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^)+(0.061P)^2^+2.542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                3134
_reflns_number_total             4131
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3045.cif
_cod_data_source_block           I
_cod_original_cell_volume        3400.3(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2016104
_cod_database_fobs_code          2016104