<i>N</i>'-(4-Bromobenzylidene)quinoline-8-sulfonohydrazide
Oliveira, Kely Navakoski de; Nunes, Ricardo José; Foro, Sabine; Acta Crystallographica Section E 65 (2009) o779–; doi:10.1107/S1600536809008848

data_2221401
_publ_section_title
;
 <i>N</i>'-(4-Bromobenzylidene)quinoline-8-sulfonohydrazide
;
_journal_coeditor_code           IM2087
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o779
_journal_paper_doi               10.1107/S1600536809008848
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C16 H12 Br N3 O2 S'
_chemical_formula_moiety         'C16 H12 Br N3 O2 S'
_chemical_formula_sum            'C16 H12 Br N3 O2 S'
_chemical_formula_weight         390.26
_chemical_name_systematic
;
<i>N</i>'-(4-Bromobenzylidene)quinoline-8-sulfonohydrazide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 117.860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.149(3)
_cell_length_b                   7.0110(10)
_cell_length_c                   16.589(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      20.56
_cell_measurement_theta_min      3.11
_cell_volume                     3305.7(8)
_computing_cell_refinement       'CAD-4-PC (Nonius, 1996)'
_computing_data_collection       'CAD-4-PC (Nonius, 1996)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3889
_diffrn_reflns_theta_full        66.89
_diffrn_reflns_theta_max         66.89
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.681
_exptl_absorpt_correction_T_max  0.6258
_exptl_absorpt_correction_T_min  0.1468
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'long plate'
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.996
_refine_ls_extinction_coef       0.00043(7)
_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   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0805P)^2^+6.9219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                2677
_reflns_number_total             2942
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2087.cif
_cod_data_source_block           I
_cod_original_cell_volume        3305.7(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2221401
_cod_database_fobs_code          2221401