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_2311907
_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, H2 O '
_chemical_formula_sum            'C10 H11 N3 O4 S2'
_chemical_formula_weight         301.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.8080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3654(3)
_cell_length_b                   6.4550(2)
_cell_length_c                   25.8911(9)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.477
_cell_measurement_theta_min      3.414
_cell_volume                     1230.84(8)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2002)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2003)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0294
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            13701
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.473
_diffrn_reflns_theta_min         3.414
_exptl_absorpt_coefficient_mu    4.089
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.604
_exptl_crystal_size_mid          0.458
_exptl_crystal_size_min          0.029
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_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         2423
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.9597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                2406
_reflns_number_total             2423
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3245sup1.cif
_cod_data_source_block           I4
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_cod_database_code               2311907
_shelx_estimated_absorpt_t_min   0.191
_shelx_estimated_absorpt_t_max   0.891
_shelx_hkl_checksum              97612
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