4,5-Bis{2-[(benzothiazol-2-yl)sulfanyl]ethylsulfanyl}-1,3-dithiole-2-thione
Jun-Qing Chen; Pu-Zhou Hu; Jian-Ge Wang; Gui-Rong Qu; Bang-Tun Zhao; Acta Crystallographica Section E 62 (2006) o5469–o5471; doi:10.1107/S1600536806045545

data_2211414
_publ_section_title
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 4,5-Bis{2-[(benzothiazol-2-yl)sulfanyl]ethylsulfanyl}-1,3-dithiole-2-thione
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_journal_coeditor_code           HB2176
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5469
_journal_page_last               o5471
_journal_paper_doi               10.1107/S1600536806045545
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C21 H16 N2 S9'
_chemical_formula_moiety         'C21 H16 N2 S9'
_chemical_formula_sum            'C21 H16 N2 S9'
_chemical_formula_weight         584.90
_chemical_name_systematic
;
4,5-Bis{2-[(benzothiazol-2-yl)sulfanyl]ethylsulfanyl}-1,3-dithiole-2-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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.5360(10)
_cell_angle_beta                 105.5880(10)
_cell_angle_gamma                93.9470(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4940(11)
_cell_length_b                   10.7870(13)
_cell_length_c                   13.8470(17)
_cell_measurement_reflns_used    3068
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.77
_cell_volume                     1258.0(3)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker 2004)'
_computing_data_reduction        'SAINT (Bruker 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       \w
_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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10333
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+0.384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                3908
_reflns_number_total             5510
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2176.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2211414
_cod_database_fobs_code          2211414