Planarity of benzoylthiocarbazate tuberculostatics. IV. Polymorphs of N'-(1,3-dithiolan-2-ylidene)-4-nitrobenzohydrazide.
Szczesio, Małgorzata; Olczak, Andrzej; Gobis, Katarzyna; Główka, Marek L; Acta crystallographica. Section C, Structural chemistry 73 (2017) 797–802; doi:10.1107/S2053229617012566

data_2311904
_publ_section_title
;
 Planarity of benzoylthiocarbazate tuberculostatics. IV. Polymorphs of
 N'-(1,3-dithiolan-2-ylidene)-4-nitrobenzohydrazide.
;
_journal_coeditor_code           FN3245
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              797
_journal_page_last               802
_journal_paper_doi               10.1107/S2053229617012566
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'C10 H9 N3 O3 S2'
_chemical_formula_sum            'C10 H9 N3 O3 S2'
_chemical_formula_weight         283.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 112.72
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0609(2)
_cell_length_b                   5.04080(10)
_cell_length_c                   16.0954(2)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.5775
_cell_measurement_theta_min      3.181
_cell_volume                     1127.13(3)
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12799
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.585
_diffrn_reflns_theta_min         3.181
_exptl_absorpt_coefficient_mu    4.356
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       needle
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.564
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+0.8787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                2105
_reflns_number_total             2142
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3245sup1.cif
_cod_data_source_block           I1
_cod_original_cell_volume        1127.14(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311904
_shelx_estimated_absorpt_t_min   0.193
_shelx_estimated_absorpt_t_max   0.845
_shelx_hkl_checksum              26003
_shelx_res_checksum              54527