2,9-Bis(5-sulfanylidene-4,5-dihydro-1,3,4-oxadiazol-2-yl)-1,10-phenanthroline dimethyl sulfoxide disolvate
Rahman, Md. A; Karim, Mohammad; Arifuzzaman, Md.; Siddiquee, Tasneem; Daniels, Lee M.; Acta Crystallographica Section E 70 (2014) o321–o322; doi:10.1107/S1600536814003304

data_2239477
_publ_section_title
;
 2,9-Bis(5-sulfanylidene-4,5-dihydro-1,3,4-oxadiazol-2-yl)-1,10-phenanthroline
 dimethyl sulfoxide disolvate
;
_journal_coeditor_code           FJ2661
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o321
_journal_page_last               o322
_journal_paper_doi               10.1107/S1600536814003304
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C16 H8 N6 O2 S2, 2C2 H6 O S'
_chemical_formula_moiety         'C16 H8 N6 O2 S2, 2(C2 H6 O S)'
_chemical_formula_sum            'C20 H20 N6 O4 S4'
_chemical_formula_weight         536.66
_chemical_name_common
;
2,9-Bis(5-sulfanylidene-4,5-dihydro-1,3,4-oxadiazol-2-yl)-1,10-phenanthroline
dimethyl sulfoxide disolvate
;
_chemical_name_systematic
;
2,9-Bis(4,5-dihydro-1,3,4-oxadiazol-2-yl)-1,10-phenanthroline
dimethyl sulfoxide disolvate
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'manual edi from SHELX ouput'
_cell_angle_alpha                90
_cell_angle_beta                 112.837(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.113(11)
_cell_length_b                   11.161(8)
_cell_length_c                   16.708(12)
_cell_measurement_reflns_used    2562
_cell_measurement_temperature    277(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      3
_cell_volume                     2425(3)
_computing_cell_refinement       'CrystalClear (Pflugrath, 1999)'
_computing_data_collection       'CrystalClear (Pflugrath, 1999)'
_computing_data_reduction        'CrystalClear (Pflugrath, 1999)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      277(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5592
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.9381
_exptl_absorpt_correction_T_min  0.8395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Pflugrath, 1999)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.47
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.585
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+6.1166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                1691
_reflns_number_total             2741
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2661sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2239477
_cod_database_fobs_code          2239477
_shelx_hkl_checksum              42438
_shelx_res_checksum              69163
_shelxl_version_number           .2013