1,3-Benzothiazol-2(3<i>H</i>)-one–1,3-benzothiazole-2(3<i>H</i>)-thione (1/1)
Wang, Gui-Xian; Zhang, Qi-Wei; Acta Crystallographica Section E 62 (2006) o3168–o3169; doi:10.1107/S1600536806024664

data_2209725
_publ_section_title
;
 1,3-Benzothiazol-2(3<i>H</i>)-one--1,3-benzothiazole-2(3<i>H</i>)-thione
 (1/1)
;
_journal_coeditor_code           AT2049
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3168
_journal_page_last               o3169
_journal_paper_doi               10.1107/S1600536806024664
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C7 H5 N S2, C7 H5 N O S'
_chemical_formula_moiety         'C7 H5 N S2, C7 H5 N O S'
_chemical_formula_sum            'C14 H10 N2 O S3'
_chemical_formula_weight         318.42
_chemical_name_systematic
;
1,3-Benzothiazol-2(3H)-one--1,3-benzothiazole-2(3H)-thione (1/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.820(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.078(5)
_cell_length_b                   6.793(3)
_cell_length_c                   17.271(7)
_cell_measurement_reflns_used    2518
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.1851
_cell_volume                     1407.0(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10515
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
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_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0643P)^2^+0.5291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1338
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2049.cif
_cod_data_source_block           I
_cod_original_cell_volume        1407.1(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209725
_cod_database_fobs_code          2209725