#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/37/2003771.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003771
loop_
_publ_author_name
'Oakley, R. T.'
'von Spence, R. E.'
'Richardson, J. F.'
_publ_section_title
;
 Benzo-1,3,2-dithiazolium Iodide
;
_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 CH₃CN'
_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       θ-2θ
_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/σ(F²)'
_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
;
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 
;
_cod_original_cell_volume        820.2
_cod_database_code               2003771
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
I .48031(8) .87065(4) .89291(2) 3.276(7)
S(1) .5478(3) .8785(2) .1133(1) 3.16(3)
S(2) .5575(3) 1.0599(2) .2421(1) 3.99(4)
N .430(1) .9261(6) .1973(3) 3.7(1)
C(1) .776(1) 1.0084(6) .1035(4) 2.4(1)
C(2) .778(1) 1.1007(7) .1683(4) 2.7(1)
C(3) .951(1) 1.2139(7) .1702(4) 3.4(1)
C(4) 1.116(1) 1.2282(7) .1070(4) 3.4(1)
C(5) 1.121(1) 1.1310(7) .0431(4) 3.1(1)
C(6) .954(1) 1.0218(6) .0407(4) 2.9(1)
H(3) .93(1) 1.276(6) .211(3) 4.4
H(4) 1.24(1) 1.292(7) .103(4) 4.4
H(5) 1.24(1) 1.146(7) -.001(3) 4.1
H(6) .95(1) .961(6) .006(3) 3.9
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
S(1) N S(2) 117.8(3) yes
N S(1) C(1) 98.3(3) yes
N S(2) C(2) 97.4(3) yes
S(1) C(1) C(2) 112.9(5) yes
S(2) C(2) C(1) 113.4(4) yes
S(1) C(1) C(6) 126.4(5) yes
S(2) C(2) C(3) 125.9(5) yes
C(1) C(2) C(3) 120.7(5) yes
C(2) C(3) C(4) 117.7(6) yes
C(3) C(4) C(5) 121.5(6) yes
C(4) C(5) C(6) 121.0(6) yes
C(5) C(6) C(1) 118.3(6) yes
C(6) C(1) C(2) 120.6(5) yes
C(4) C(5) H(5) 119(4) no
C(4) C(3) H(3) 125(4) no
C(3) C(4) H(4) 125(4) no
C(5) C(4) H(4) 113(4) no
C(1) C(3) H(3) 118(4) no
C(6) C(5) H(5) 120(4) no
C(1) C(6) H(6) 118(4) no
C(5) C(6) H(6) 124(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) N 1.584(5) yes
S(2) N 1.617(6) yes
S(1) C(1) 1.722(6) yes
S(2) C(2) 1.720(6) yes
C(1) C(2) 1.386(9) yes
C(2) C(3) 1.404(9) yes
C(3) C(4) 1.362(9) yes
C(4) C(5) 1.405(9) yes
C(5) C(6) 1.358(9) yes
C(6) C(1) 1.399(8) yes
C(3) H(3) 0.91(6) no
C(4) H(4) 0.88(6) no
C(5) H(5) 0.97(5) no
C(6) H(6) 0.82(6) no
