1,5-[5,5'-(3-Oxa-1,5-pentylenedithio)bis(2,3-dihydro-2-oxo-1,3,4-thiadiazol-3-yl)]-3-oxapentane
Cho, Nam Sook; Hong, Soon Il; Kim, Jin-Gyu; Suh, Il-Hwan; Acta Crystallographica Section E 57 (2001) o434–o435; doi:10.1107/S1600536801006250

data_2200267
_publ_section_title
1,5-[5,5'-(3-Oxa-1,5-pentylenedithio)bis(2,3-dihydro-2-oxo-1,3,4-thiadiazol-3-yl)]-3-oxapentane
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o434
_journal_page_last               o435
_journal_paper_doi               10.1107/S1600536801006250
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C12 H16 N4 O4 S4'
_chemical_formula_moiety         'C12 H16 N4 O4 S4'
_chemical_formula_sum            'C12 H16 N4 O4 S4'
_chemical_formula_weight         408.53
_chemical_name_systematic
;
?
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.833(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7369(8)
_cell_length_b                   15.741(3)
_cell_length_c                   13.3967(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      11.4
_cell_volume                     1789.0(4)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 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, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'Enraf Nonius 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  .0256
_diffrn_reflns_av_sigmaI/netI    .0318
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3139
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .556
_exptl_absorpt_correction_T_max  .861
_exptl_absorpt_correction_T_min  .745
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          .53
_exptl_crystal_size_mid          .43
_exptl_crystal_size_min          .26
_refine_diff_density_max         .161
_refine_diff_density_min         -.196
_refine_ls_extinction_coef       .0028(6)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          .0521
_refine_ls_R_factor_gt           .0351
_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^)+(0.0409P)^2^+0.7080P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0885
_reflns_number_gt                1201
_reflns_number_total             1573
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6031.cif
_cod_data_source_block           I
_cod_original_cell_volume        1788.9(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2200267
_cod_database_fobs_code          2200267