1,5-[5,5'-(1,3-Phenylenedimethylenedithio)bis(2,3-dihydro-2-oxo-1,3,4-thiadiazol-3-yl)]-3-oxapentane
Cho, Nam Sook; Hong, Soon Il; Choo, Geum-Hong; Kim, Jin-Gyu; Suh, Il-Hwan; Acta Crystallographica Section E 57 (2001) o368–o369; doi:10.1107/S1600536801005116

data_2200168
_publ_section_title
1,5-[5,5'-(1,3-Phenylenedimethylenedithio)bis(2,3-dihydro-2-oxo-1,3,4-thiadiazol-3-yl)]-3-oxapentane
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o368
_journal_page_last               o369
_journal_paper_doi               10.1107/S1600536801005116
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C16 H16 N4 O3 S4'
_chemical_formula_moiety         'C16 H16 N4 O3 S4'
_chemical_formula_sum            'C16 H16 N4 O3 S4'
_chemical_formula_weight         440.57
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.950(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.827(2)
_cell_length_b                   14.1071(16)
_cell_length_c                   16.760(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.65
_cell_measurement_theta_min      11.31
_cell_volume                     3969.0(12)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonious, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .986
_diffrn_measured_fraction_theta_max .986
_diffrn_measurement_device_type  'Enraf-Nonious CAD4'
_diffrn_measurement_method       'non-profiled \w/2\q'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0279
_diffrn_reflns_av_sigmaI/netI    .0837
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7087
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .503
_exptl_absorpt_correction_T_max  .936
_exptl_absorpt_correction_T_min  .779
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          .495
_exptl_crystal_size_mid          .429
_exptl_crystal_size_min          .132
_refine_diff_density_max         .954
_refine_diff_density_min         -.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         6845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          .1292
_refine_ls_R_factor_gt           .0607
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0505P)^2^+1.3810P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1423
_reflns_number_gt                3946
_reflns_number_total             6845
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6014.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200168