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_2311905
_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      triclinic
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                96.8770(10)
_cell_angle_beta                 95.134(2)
_cell_angle_gamma                96.3060(10)
_cell_formula_units_Z            2
_cell_length_a                   5.0506(2)
_cell_length_b                   8.0441(3)
_cell_length_c                   14.1954(5)
_cell_measurement_reflns_used    6181
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.5715
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_cell_volume                     566.02(4)
_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)
;
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PLATON (Spek, 2009)
;
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SHELXL97 (Sheldrick, 2008)
;
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SHELXS97 (Sheldrick, 2008)
;
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_max         70.561
_diffrn_reflns_theta_min         3.153
_exptl_absorpt_coefficient_mu    4.338
_exptl_absorpt_correction_T_max  0.7534
_exptl_absorpt_correction_T_min  0.5699
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_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            colourless
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2016/6 (Sheldrick, 2015)
;
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_refine_ls_R_factor_gt           0.0263
_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^)+(0.0378P)^2^+0.3785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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