6-Nitro-1,3-benzothiazole-2(3<i>H</i>)-thione
Qiu, Qi-Ming; Cui, Yang-Zhe; Zhao, Yin-Hua; Jin, Qiong-Hua; Zhang, Cun-Lin; Acta Crystallographica Section E 69 (2013) o171–; doi:10.1107/S1600536812049719

data_2237288
_publ_section_title
;
 6-Nitro-1,3-benzothiazole-2(3<i>H</i>)-thione
;
_journal_coeditor_code           CV5367
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o171
_journal_paper_doi               10.1107/S1600536812049719
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C7 H4 N2 O2 S2'
_chemical_formula_moiety         'C7 H4 N2 O2 S2'
_chemical_formula_sum            'C7 H4 N2 O2 S2'
_chemical_formula_weight         212.24
_chemical_name_systematic
;
6-Nitro-1,3-benzothiazole-2(3<i>H</i>)-thione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.5090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.8645(2)
_cell_length_b                   26.345(2)
_cell_length_c                   7.8961(4)
_cell_measurement_reflns_used    1148
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.67
_cell_measurement_theta_min      2.695
_cell_volume                     803.13(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.1089
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4092
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.8498
_exptl_absorpt_correction_T_min  0.7887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
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_refine_diff_density_min         -0.418
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0627
_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^)+(0.0915P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1649
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_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5367.cif
_cod_data_source_block           I
_cod_original_cell_volume        803.14(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2237288
_cod_database_fobs_code          2237288