Benzo-1,3,2-dithiazolium Iodide
Oakley, R. T.; von Spence, R. E.; Richardson, J. F.; Acta Crystallographica Section C 51 (1995) 1654–1655; doi:10.1107/S0108270195000862

data_2003771
_publ_section_title
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 Benzo-1,3,2-dithiazolium Iodide
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1654
_journal_page_last               1655
_journal_paper_doi               10.1107/S0108270195000862
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'crystallized from CH~3~CN'
_chemical_formula_sum            'C6 H4 I N S2'
_chemical_formula_weight         281.14
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.210(2)
_cell_length_b                   9.527(3)
_cell_length_c                   16.524(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15
_cell_measurement_theta_min      11
_cell_volume                     820.2(5)
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1142
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        -11.8
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.27
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.28
_exptl_crystal_description       'rectangular plates'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       'g = 5.9(3) \\times 10^-7^'
_refine_ls_extinction_method     'MolEN (Fair, 1990)'
_refine_ls_goodness_of_fit_obs   1.159
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     104
_refine_ls_number_reflns         933
_refine_ls_R_factor_obs          0.026
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s(F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.030
_reflns_number_observed          933
_reflns_number_total             1121
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            cr1162.cif
_cod_data_source_block           cr1162a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s(F^2^)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s(F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        820.2
_cod_database_code               2003771