4-(2,6-Dichlorobenzylamino)-3,5-diphenyl-4<i>H</i>-1,2,4-triazole
Atalay, Şehriman; Yavuz, Metin; Bekircan, Olcay; Alpay Karaoǧlu, Şengül; Şahinbaş, Esra; Şaşmaz, Selami; Acta Crystallographica Section E 61 (2005) o90–o92; doi:10.1107/S1600536804032179

data_2204895
_publ_section_title
;
 4-(2,6-Dichlorobenzylamino)-3,5-diphenyl-4<i>H</i>-1,2,4-triazole
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o90
_journal_page_last               o92
_journal_paper_doi               10.1107/S1600536804032179
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C21 H16 Cl2 N4'
_chemical_formula_moiety         'C21 H16 Cl2 N4'
_chemical_formula_sum            'C21 H16 Cl2 N4'
_chemical_formula_weight         395.28
_chemical_name_systematic
;
4-(2,6-Dichlorobenzylamino)-3,5-diphenyl-4H-1,2,4-triazole
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.5075(13)
_cell_length_b                   13.9199(10)
_cell_length_c                   11.531(8)
_cell_measurement_reflns_used    14312
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      1.73
_cell_volume                     3773(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'WinGX (Farrugia, 1997) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       '\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  0.0964
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            36036
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  0.9684
_exptl_absorpt_correction_T_min  0.8817
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.415
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.199
_refine_ls_extinction_coef       0.00149(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.752
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.752
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0403P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                1822
_reflns_number_total             3705
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6107.cif
_cod_data_source_block           I
_cod_database_code               2204895
_cod_database_fobs_code          2204895