(<i>Z</i>)-7-[2-(4-Bromophenyl)hydrazin-1-ylidene]-6-methyl-3-(pyridin-4-yl)-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine
Fun, Hoong-Kun; Chantrapromma, Suchada; Bhat, Mashooq A.; Abdel-Aziz, Hatem A.; Acta Crystallographica Section E 68 (2012) o1512–o1513; doi:10.1107/S1600536812017412

data_2234702
_publ_section_title
;
 (<i>Z</i>)-7-[2-(4-Bromophenyl)hydrazin-1-ylidene]-6-methyl-3-(pyridin-4-yl)-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine
;
_journal_coeditor_code           IS5121
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1512
_journal_page_last               o1513
_journal_paper_doi               10.1107/S1600536812017412
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H12 Br N7 S'
_chemical_formula_moiety         'C16 H12 Br N7 S'
_chemical_formula_sum            'C16 H12 Br N7 S'
_chemical_formula_weight         414.30
_chemical_name_systematic
(<i>Z</i>)-7-[2-(4-Bromophenyl)hydrazin-1-ylidene]-6-methyl-3-(pyridin-4-yl)-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.671(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.9868(7)
_cell_length_b                   10.3830(3)
_cell_length_c                   21.2154(6)
_cell_measurement_reflns_used    9252
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      1.92
_cell_volume                     3258.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30220
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.666
_exptl_absorpt_correction_T_max  0.6440
_exptl_absorpt_correction_T_min  0.6285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Gold
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.867
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         9252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                4788
_reflns_number_total             9252
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5121.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234702
_cod_database_fobs_code          2234702