3,4-Bis(2-chlorophenyl)-1,2,4-1<i>H</i>-triazole-5(4<i>H</i>)-thione
Kandasamy Chinnakali; Hoong-Kun Fun; Annamalai Senthilvelan; Vayalakkavoor T. Ramakrishnan; Acta Crystallographica Section C 55 (1999) IUC9900005–; doi:10.1107/S0108270199099813

data_2008188
_publ_section_title
;
 3,4-Bis(2-chlorophenyl)-1,2,4-1<i>H</i>-triazole-5(4<i>H</i>)-thione
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900005
_journal_paper_doi               10.1107/S0108270199099813
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'C14 H9 Cl2 N3 S'
_chemical_formula_sum            'C14 H9 Cl2 N3 S'
_chemical_formula_weight         322.20
_chemical_name_systematic
;
4,5-Di(2-chlorophenyl)-1,2,4-triazole-3-thione.
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.7310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.03770(10)
_cell_length_b                   25.6325(2)
_cell_length_c                   8.77690(10)
_cell_measurement_reflns_used    5168
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      1.59
_cell_volume                     1499.44(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 1990)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measurement_device       'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.062
_diffrn_reflns_av_sigmaI/netI    0.061
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10327
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   'empirical (SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3089
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.114
_refine_ls_R_factor_gt           0.070
_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^)+(0.1179P)^2^+0.2491P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.207
_reflns_number_gt                1903
_reflns_number_total             3089
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0084.cif
_cod_data_source_block           qa0084
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008188
_cod_database_fobs_code          2008188