Planarity of benzoylthiocarbazate tuberculostatics. III. Diesters of 3-(2-hydroxybenzoyl)dithiocarbazic acid
Szczesio, Małgorzata; Olczak, Andrzej; Mazerant, Ida; Gobis, Katarzyna; Foks, Henryk; Główka, Marek L.; Acta Crystallographica Section C 73 (2017) 84–90; doi:10.1107/S2053229616020556

data_2020706
_publ_section_title
;
 Planarity of benzoylthiocarbazate tuberculostatics. III. Diesters of
 3-(2-hydroxybenzoyl)dithiocarbazic acid
;
_journal_coeditor_code           FN3226
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              84
_journal_page_last               90
_journal_paper_doi               10.1107/S2053229616020556
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C12 H16 N2 O2 S2'
_chemical_formula_moiety         'C12 H16 N2 O2 S2'
_chemical_formula_sum            'C12 H16 N2 O2 S2'
_chemical_formula_weight         284.39
_chemical_name_systematic
;
(2-Hydroxybenzoyl)carbonohydrazonodithioate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8212(5)
_cell_length_b                   10.5085(4)
_cell_length_c                   10.6608(5)
_cell_measurement_reflns_used    9640
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.624
_cell_measurement_theta_min      4.207
_cell_volume                     1436.35(10)
_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), publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.0301
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15904
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.792
_diffrn_reflns_theta_min         5.443
_exptl_absorpt_coefficient_mu    3.337
_exptl_absorpt_correction_T_max  0.7534
_exptl_absorpt_correction_T_min  0.3466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.230
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.12(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2705
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+0.1855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                2688
_reflns_number_total             2705
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3226sup1.cif
_cod_data_source_block           H1
_cod_depositor_comments
'Adding full bibliography for 2020706--2020708.cif.'
_cod_database_code               2020706
_cod_database_fobs_code          2020706
_shelx_hkl_checksum              96534
_shelx_res_checksum              11883