2-[(1<i>H</i>-Imidazol-2-yl)disulfanyl]-1<i>H</i>-imidazole
Feizbakhsh Bazargani, Mona; Talavat, Laleh; Naderi, Soheila; Khavasi, Hamid Reza; Acta Crystallographica Section E 67 (2011) o2585–; doi:10.1107/S1600536811036014

data_2232106
_publ_section_title
;
 2-[(1<i>H</i>-Imidazol-2-yl)disulfanyl]-1<i>H</i>-imidazole
;
_journal_coeditor_code           XU5318
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2585
_journal_paper_doi               10.1107/S1600536811036014
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C6 H6 N4 S2'
_chemical_formula_moiety         'C6 H6 N4 S2'
_chemical_formula_sum            'C6 H6 N4 S2'
_chemical_formula_weight         198.29
_chemical_name_systematic
;
2-[(1<i>H</i>-Imidazol-2-yl)disulfanyl]-1<i>H</i>-imidazole
;
_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_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 122.29(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.083(3)
_cell_length_b                   6.3928(13)
_cell_length_c                   9.922(2)
_cell_measurement_reflns_used    1007
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3.42
_cell_volume                     755.1(4)
_computing_cell_refinement       'X-AREA  (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA  (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA  (Stoe & Cie, 2005)'
_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      298(2)
_diffrn_detector_area_resol_mean 0.15
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1124
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4116
_diffrn_reflns_theta_full        29.17
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XRED and XSHAPE;  Stoe & Cie, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.564
_refine_ls_extinction_coef       0.11(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0549
_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^)+(0.1134P)^2^+0.6898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1847
_reflns_number_gt                948
_reflns_number_total             1007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu5318.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232106
_cod_database_fobs_code          2232106