(<i>E</i>)-4-Bromo-<i>N</i>'-(2-thienylmethylene)benzohydrazide
Jing, Zuo-Liang; Yu, Ming; Chen, Xin; Acta Crystallographica Section E 63 (2007) o3925–o3925; doi:10.1107/S1600536807042006

data_2215347
_publ_section_title
;
 (<i>E</i>)-4-Bromo-<i>N</i>'-(2-thienylmethylene)benzohydrazide
;
_journal_coeditor_code           BG2091
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3925
_journal_page_last               o3925
_journal_paper_doi               10.1107/S1600536807042006
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H9 Br N2 O S'
_chemical_formula_moiety         'C12 H9 Br N2 O S'
_chemical_formula_sum            'C12 H9 Br N2 O S'
_chemical_formula_weight         309.18
_chemical_name_systematic
;
(<i>E</i>)-4-Bromo-<i>N</i>'-(2-thienylmethylene)benzohydrazide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.807(6)
_cell_length_b                   7.803(4)
_cell_length_c                   24.734(11)
_cell_measurement_reflns_used    3032
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.02
_cell_measurement_theta_min      2.29
_cell_volume                     2472(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 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  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13066
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    3.478
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.717
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2525
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0474
_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^)+(0.074P)^2^+2.5533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1478
_reflns_number_gt                1626
_reflns_number_total             2525
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2091.cif
_cod_data_source_block           I
_cod_original_cell_volume        2471.9(19)
_cod_original_sg_symbol_Hall     ' -P 2ac 2ab'
_cod_database_code               2215347
_cod_database_fobs_code          2215347