4,5-Bis(2-cyanoethylsulfanyl)-1,2-dithiole-3-thione
Fang, Qi; Batsanov, Andrei S.; Howard, Judith A. K.; Acta Crystallographica Section E 63 (2007) o4056–o4056; doi:10.1107/S1600536807044078

data_2215559
_publ_section_title
;
 4,5-Bis(2-cyanoethylsulfanyl)-1,2-dithiole-3-thione
;
_journal_coeditor_code           IM2033
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4056
_journal_page_last               o4056
_journal_paper_doi               10.1107/S1600536807044078
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H8 N2 S5'
_chemical_formula_moiety         'C9 H8 N2 S5'
_chemical_formula_sum            'C9 H8 N2 S5'
_chemical_formula_weight         304.47
_chemical_melting_point          439.0(10)
_chemical_name_systematic
;
 4,5-Bis(2-cyanoethylsulfanyl)-1,2-dithiole-3-thione
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.251(3)
_cell_angle_beta                 112.426(2)
_cell_angle_gamma                92.418(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0216(4)
_cell_length_b                   8.9771(3)
_cell_length_c                   9.4799(5)
_cell_measurement_reflns_used    4653
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      35.4754
_cell_measurement_theta_min      2.2725
_cell_volume                     629.93(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP diffractometer'
_diffrn_measurement_method       'wide \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12836
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         2.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2007)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+0.1882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                3721
_reflns_number_total             3811
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2033.cif
_cod_data_source_block           I
_cod_database_code               2215559
_cod_database_fobs_code          2215559