4-Bromobenzoic acid–6-(4-bromophenyl)-3-methyl-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole (1/1)
Kapoor, Kamini; Gupta, Vivek K.; Paul, Satya; Sahi, Seema; Kant, Rajni; Acta Crystallographica Section E 68 (2012) o1185–o1186; doi:10.1107/S1600536812012184

data_2234097
_publ_section_title
;
 4-Bromobenzoic
 acid--6-(4-bromophenyl)-3-methyl-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
 (1/1)
;
_journal_coeditor_code           BH2421
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1185
_journal_page_last               o1186
_journal_paper_doi               10.1107/S1600536812012184
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H7 Br N4 S, C7 H5 Br O2'
_chemical_formula_moiety         'C10 H7 Br N4 S, C7 H5 Br O2'
_chemical_formula_sum            'C17 H12 Br2 N4 O2 S'
_chemical_formula_weight         496.19
_chemical_name_systematic
;
4-Bromobenzoic acid--6-(4-bromophenyl)-3-methyl-1,2,4-
triazolo[3,4-<i>b</i>][1,3,4]thiadiazole (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                94.090(4)
_cell_angle_beta                 92.961(3)
_cell_angle_gamma                99.326(4)
_cell_formula_units_Z            2
_cell_length_a                   7.7592(3)
_cell_length_b                   8.0634(4)
_cell_length_c                   14.9076(7)
_cell_measurement_reflns_used    2731
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8746
_cell_measurement_theta_min      3.3739
_cell_volume                     916.13(7)
_computing_cell_refinement       'CrysAlis PRO CCD (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO CCD (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO RED (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1049
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3'
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8264
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO RED; Oxford Diffraction, 2010)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.508
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0424P)^2^+0.2229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                2254
_reflns_number_total             3594
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2421.cif
_cod_data_source_block           I
_cod_database_code               2234097
_cod_database_fobs_code          2234097