(2<i>Z</i>)-<i>N</i>-(2-Chlorobenzyl)-2-(2-oxo-2,3-dihydro-1<i>H</i>-indol-3-ylidene)hydrazinecarbothioamide
Pervez, Humayun; Khan, Nazia; Iqbal, Mohammad S.; Yaqub, Muhammad; Tahir, M. Nawaz; Acta Crystallographica Section E 68 (2012) o2731–; doi:10.1107/S1600536812035076

data_2236265
_publ_section_title
;
 (2<i>Z</i>)-<i>N</i>-(2-Chlorobenzyl)-2-(2-oxo-2,3-dihydro-1<i>H</i>-indol-3-ylidene)hydrazinecarbothioamide
;
_journal_coeditor_code           HB6928
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2731
_journal_paper_doi               10.1107/S1600536812035076
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H13 Cl N4 O S'
_chemical_formula_moiety         'C16 H13 Cl N4 O S'
_chemical_formula_sum            'C16 H13 Cl N4 O S'
_chemical_formula_weight         344.81
_chemical_name_systematic
;
(2<i>Z</i>)-<i>N</i>-(2-Chlorobenzyl)-2-(2-oxo-2,3-dihydro-1<i>H</i>-indol-
3-ylidene)hydrazinecarbothioamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
_cell_angle_beta                 93.151(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7017(10)
_cell_length_b                   14.1585(10)
_cell_length_c                   8.2698(5)
_cell_measurement_reflns_used    2075
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      1.49
_cell_volume                     1601.88(19)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.50
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14957
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         1.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.289
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0415P)^2^+0.3273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                2541
_reflns_number_total             3935
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6928.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236265
_cod_database_fobs_code          2236265