3-[2-(9<i>H</i>-Carbazol-9-yl)ethyl]-4-phenyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione dimethyl sulfoxide monosolvate
Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; El-Emary, Talaat I.; R.Albayati, Mustafa; IUCrData 1 (2016) x161835–; doi:10.1107/S2414314616018356

data_1544653
_publ_section_title
;
 3-[2-(9<i>H</i>-Carbazol-9-yl)ethyl]-4-phenyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
 dimethyl sulfoxide monosolvate
;
_journal_coeditor_code           SJ4068
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x161835
_journal_paper_doi               10.1107/S2414314616018356
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C22 H18 N4 S, C2 H6 O S'
_chemical_formula_moiety         'C22 H18 N4 S, C2 H6 O S'
_chemical_formula_sum            'C24 H24 N4 O S2'
_chemical_formula_weight         448.59
_chemical_name_systematic
'3-[2-(9<i>H</i>-Carbazol-9-yl)ethyl]-4-phenyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione dimethyl sulfoxide monosolvate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.89480(10)
_cell_length_b                   17.7215(4)
_cell_length_c                   22.0042(5)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.1635
_cell_measurement_theta_min      3.2020
_cell_volume                     2298.66(8)
_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      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34498
_diffrn_reflns_theta_full        72.150
_diffrn_reflns_theta_max         72.158
_diffrn_reflns_theta_min         3.202
_exptl_absorpt_coefficient_mu    2.281
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Sheldrick, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.247
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1668 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.032(6)
_refine_ls_extinction_coef       0.0030(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         34498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0241P)^2^+0.2059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                24539
_reflns_number_total             34498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4068sup1.cif
_cod_data_source_block           I
_cod_database_code               1544653
_cod_database_fobs_code          1544653
_shelx_estimated_absorpt_t_min   0.608
_shelx_estimated_absorpt_t_max   0.833
_shelx_hkl_checksum              14531
_shelx_res_checksum              5718