2-Benzoyl-4-chloroaniline thiosemicarbazone
Bandeira, Katlen C. T.; Bresolin, Leandro; Lehmann, Ueslei Z.; Zambiazi, Priscilla J.; de Oliveira, Adriano Bof; Acta Crystallographica Section E 70 (2014) o680–; doi:10.1107/S1600536814011027

data_2239569
_publ_section_title
;
 2-Benzoyl-4-chloroaniline thiosemicarbazone
;
_journal_coeditor_code           BX2459
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o680
_journal_paper_doi               10.1107/S1600536814011027
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C14 H13 Cl N4 S'
_chemical_formula_moiety         'C14 H13 Cl N4 S'
_chemical_formula_sum            'C14 H13 Cl N4 S'
_chemical_formula_weight         304.79
_chemical_name_common            '4-Chloro-2-benzoylaniline thiosemicarbazone'
_chemical_name_systematic
;
2-Benzoyl-4-chloroaniline thiosemicarbazone
;
_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                 102.22(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.46(5)
_cell_length_b                   6.773(14)
_cell_length_c                   19.28(4)
_cell_measurement_reflns_used    4016
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.81
_cell_measurement_theta_min      2.16
_cell_volume                     2866(11)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40582
_diffrn_reflns_theta_full        29.81
_diffrn_reflns_theta_max         29.81
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.9374
_exptl_absorpt_correction_T_min  0.6544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          1.14
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0481P)^2^+5.8502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                3348
_reflns_number_total             4016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bx2459sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2866(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2239569
_cod_database_fobs_code          2239569