2-(4-Methylphenyl)-5-[({[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl}methyl)sulfanyl]-1,3,4-thiadiazole
Wang, Yong; Zhang, Wen-ge; Wang, Yu-bo; Yu, Jing-wen; Zhou, Lin; Acta Crystallographica Section E 68 (2012) o851–; doi:10.1107/S1600536812007520

data_2233771
_publ_section_title
;
 2-(4-Methylphenyl)-5-[({[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl}methyl)sulfanyl]-1,3,4-thiadiazole
;
_journal_coeditor_code           CV5245
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o851
_journal_paper_doi               10.1107/S1600536812007520
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H16 N4 S4'
_chemical_formula_moiety         'C19 H16 N4 S4'
_chemical_formula_sum            'C19 H16 N4 S4'
_chemical_formula_weight         428.60
_chemical_name_systematic
;
2-(4-Methylphenyl)-5-[({[5-(4-methylphenyl)-1,3,4-thiadiazol-2-
yl]sulfanyl}methyl)sulfanyl]-1,3,4-thiadiazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.084(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8944(14)
_cell_length_b                   4.1959(5)
_cell_length_c                   27.107(2)
_cell_measurement_reflns_used    5461
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      1.4
_cell_volume                     1910.7(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.22
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_sigmaI/netI    0.1047
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            14969
_diffrn_reflns_theta_full        27.83
_diffrn_reflns_theta_max         27.83
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  0.9799
_exptl_absorpt_correction_T_min  0.7847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.596
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0566P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                2927
_reflns_number_total             4535
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5245.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233771
_cod_database_fobs_code          2233771