1-[({5-[(4-Methylphenoxy)methyl]-4-phenyl-4<i>H</i>-1,2,4-triazol-3-yl}sulfanyl)methyl]-1<i>H</i>-benzo[<i>d</i>][1,2,3]triazole
Mohamed, Shaaban K.; Al-Taifi, Elham A.; Akkurt, Mehmet; Mague, Joel T.; Bakhit, Etiafy M.; IUCrData 1 (2016) x161867–; doi:10.1107/S2414314616018678

data_1544663
_publ_section_title
;
 1-[({5-[(4-Methylphenoxy)methyl]-4-phenyl-4<i>H</i>-1,2,4-triazol-3-yl}sulfanyl)methyl]-1<i>H</i>-benzo[<i>d</i>][1,2,3]triazole
;
_journal_coeditor_code           XU4019
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x161867
_journal_paper_doi               10.1107/S2414314616018678
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C23 H20 N6 O S'
_chemical_formula_moiety         'C23 H20 N6 O S'
_chemical_formula_sum            'C23 H20 N6 O S'
_chemical_formula_weight         428.51
_chemical_name_systematic
1-[({5-[(4-Methylphenoxy)methyl]-4-phenyl-4<i>H</i>-1,2,4-triazol-3-yl}sulfanyl)methyl]-1<i>H</i>-benzo[<i>d</i>][1,2,3]triazole
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.2990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4306(13)
_cell_length_b                   7.3467(7)
_cell_length_c                   21.643(2)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0404
_cell_measurement_theta_min      2.7488
_cell_volume                     2078.3(3)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33010
_diffrn_reflns_theta_full        29.100
_diffrn_reflns_theta_max         29.138
_diffrn_reflns_theta_min         1.558
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0686P)^2^+0.2704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                4453
_reflns_number_total             5562
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu4019sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2078.3(4)
_cod_database_code               1544663
_cod_database_fobs_code          1544663
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.973
_shelx_hkl_checksum              29774
_shelx_res_checksum              62244