1,5-Bis[1-(4-bromophenyl)ethylidene]thiocarbonohydrazide
Gao, Zhiqing; Acta Crystallographica Section E 69 (2013) o723–; doi:10.1107/S1600536813009720

data_2237793
_publ_section_title
;
 1,5-Bis[1-(4-bromophenyl)ethylidene]thiocarbonohydrazide
;
_journal_coeditor_code           CV5398
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o723
_journal_paper_doi               10.1107/S1600536813009720
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C17 H16 Br2 N4 S'
_chemical_formula_moiety         'C17 H16 Br2 N4 S'
_chemical_formula_sum            'C17 H16 Br2 N4 S'
_chemical_formula_weight         468.22
_chemical_name_systematic
;
1,5-Bis[1-(4-bromophenyl)ethylidene]thiocarbonohydrazide
;
_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           SHELXL-97
_cell_angle_alpha                118.401(2)
_cell_angle_beta                 90.9770(10)
_cell_angle_gamma                108.4040(10)
_cell_formula_units_Z            4
_cell_length_a                   11.5800(11)
_cell_length_b                   13.6950(12)
_cell_length_c                   14.2860(13)
_cell_measurement_reflns_used    2095
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.205
_cell_measurement_theta_min      2.803
_cell_volume                     1852.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0808
_diffrn_reflns_av_sigmaI/netI    0.1533
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9457
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    4.494
_exptl_absorpt_correction_T_max  0.3186
_exptl_absorpt_correction_T_min  0.2481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.896
_refine_diff_density_min         -1.325
_refine_ls_extinction_coef       0.0038(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1723
_refine_ls_R_factor_gt           0.0725
_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^)+(0.1033P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.2141
_reflns_number_gt                2949
_reflns_number_total             6456
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5398.cif
_cod_data_source_block           I
_cod_database_code               2237793
_cod_database_fobs_code          2237793