Crystal structure of <i>N</i>,<i>N</i>'-bis(4-methylphenyl)dithiooxamide
Giannetto, Antonino; Lanza, Santo; Bruno, Giuseppe; Nicoló, Francesco; Amiri Rudbari, Hadi; Acta Crystallographica Section E 71 (2015) o67–; doi:10.1107/S2056989014027911

data_2240361
_publ_section_title
;
 Crystal structure of <i>N</i>,<i>N</i>'-bis(4-methylphenyl)dithiooxamide
;
_journal_coeditor_code           HB7339
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o67
_journal_paper_doi               10.1107/S2056989014027911
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C32 H32 N4 S4'
_chemical_formula_sum            'C32 H32 N4 S4'
_chemical_formula_weight         600.85
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Bis(4-methylphenyl)ethanedithioamide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.4390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.9423(7)
_cell_length_b                   11.3880(2)
_cell_length_c                   7.8049(2)
_cell_measurement_reflns_used    141
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.0
_cell_measurement_theta_min      4.30
_cell_volume                     2976.02(11)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0656
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            45528
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.966
_diffrn_reflns_theta_min         1.216
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6571
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+1.5950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                1626
_reflns_number_total             2621
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7339sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2240361
_cod_database_fobs_code          2240361