(<i>E</i>)-<i>N</i>'-(4-Bromobenzylidene)-<i>p</i>-toluenesulfonohydrazide
Kia, Reza; Etemadi, Bijan; Fun, Hoong-Kun; Kargar, Hadi; Acta Crystallographica Section E 65 (2009) o821–o822; doi:10.1107/S1600536809009751

data_2221481
_publ_section_title
;
 (<i>E</i>)-<i>N</i>'-(4-Bromobenzylidene)-<i>p</i>-toluenesulfonohydrazide
;
_journal_coeditor_code           RZ2299
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o821
_journal_page_last               o822
_journal_paper_doi               10.1107/S1600536809009751
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C14 H13 Br N2 O2 S'
_chemical_formula_moiety         'C14 H13 Br N2 O2 S'
_chemical_formula_sum            'C14 H13 Br N2 O2 S'
_chemical_formula_weight         353.23
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>'-(4-Bromobenzylidene)-<i>p</i>-toluenesulfonohydrazide
;
_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                97.153(2)
_cell_angle_beta                 96.350(2)
_cell_angle_gamma                92.1250(10)
_cell_formula_units_Z            2
_cell_length_a                   5.9565(3)
_cell_length_b                   9.4005(3)
_cell_length_c                   12.8020(6)
_cell_measurement_reflns_used    7222
_cell_measurement_temperature    100
_cell_measurement_theta_max      34.07
_cell_measurement_theta_min      2.54
_cell_volume                     705.95(5)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18030
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         2.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.061
_exptl_absorpt_correction_T_max  0.8189
_exptl_absorpt_correction_T_min  0.2762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.566
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.558
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         5040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+1.0631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                4098
_reflns_number_total             5040
_reflns_threshold_expression     I>2\(I)
_cod_data_source_file            rz2299.cif
_cod_data_source_block           I
_cod_database_code               2221481
_cod_database_fobs_code          2221481