5,5'-[1,4-Phenylenebis(methylenesulfanediyl)]bis[1,3,4-thiadiazol-2(3<i>H</i>)-one] dimethyl sulfoxide disolvate
Kang, Sung Kwon; Cho, Nam Sook; Jang, Siyoung; Acta Crystallographica Section E 68 (2012) o781–; doi:10.1107/S1600536812006289

data_2233901
_publ_section_title
;
 5,5'-[1,4-Phenylenebis(methylenesulfanediyl)]bis[1,3,4-thiadiazol-2(3<i>H</i>)-one]
 dimethyl sulfoxide disolvate
;
_journal_coeditor_code           IS5071
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o781
_journal_paper_doi               10.1107/S1600536812006289
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C12 H10 N4 O2 S4 , 2C2 H6 O S'
_chemical_formula_moiety         'C12 H10 N4 O2 S4, 2(C2 H6 O S)'
_chemical_formula_sum            'C16 H22 N4 O4 S6'
_chemical_formula_weight         526.74
_chemical_name_common
;
5,5'-[1,4-Phenylenebis(methylenesulfanediyl)]bis[1,3,4-thiadiazol-
2(3<i>H</i>)-one] dimethyl sulfoxide disolvate
;
_chemical_name_systematic
;
5-({4-[(5-oxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)methyl]phenyl}methyl)-
2,3-dihydro-1,3,4-thiadiazol-2-one dimethyl sulfoxide disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                109.70(4)
_cell_angle_beta                 95.74(3)
_cell_angle_gamma                91.15(3)
_cell_formula_units_Z            1
_cell_length_a                   7.5723(15)
_cell_length_b                   8.3258(17)
_cell_length_c                   10.346(2)
_cell_measurement_reflns_used    5678
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.6
_cell_volume                     610.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21342
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.1
_exptl_absorpt_coefficient_mu    0.59
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             274
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         3039
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.05
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0506P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                2124
_reflns_number_total             3039
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5071.cif
_cod_data_source_block           I
_cod_original_cell_volume        610.0(2)
_cod_database_code               2233901
_cod_database_fobs_code          2233901