#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003771.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003771
_journal_name_full 'Acta Crystallographica Section C'
_journal_year        1995
_journal_volume 51
_journal_page_first     1654
_journal_page_last     1655
_publ_section_title
;
Benzo-1,3,2-dithiazolium Iodide
;
_chemical_formula_sum     'C6 H4 I N S2'
_chemical_formula_weight     281.14
_symmetry_cell_setting     orthorhombic
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'
_symmetry_space_group_name_H-M     'P 21 21 21'
_cell_length_a     5.210(2)
_cell_length_b     9.527(3)
_cell_length_c     16.524(6)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     820.2
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     2.28
_exptl_crystal_density_meas     ?
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.71073
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     11
_cell_measurement_theta_max     15
_exptl_absorpt_coefficient_mu     4.27
_cell_measurement_temperature     295
_exptl_crystal_description     'rectangular plates'
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.10
_exptl_crystal_size_min     0.08
_exptl_crystal_size_rad     ?
_exptl_crystal_colour     'red'
_chemical_compound_source     'crystallized from CH~3~CN'
_diffrn_measurement_device     'Enraf-Nonius CAD-4'
_diffrn_measurement_method     '\q-2\q'
_exptl_absorpt_correction_type     'empirical via \y scans'
_exptl_absorpt_correction_T_min     0.789
_exptl_absorpt_correction_T_max     0.999
_diffrn_reflns_number     1142
_reflns_number_total     1121
_reflns_number_observed     933
_reflns_observed_criterion     I>3.0\s(I)
_diffrn_reflns_av_R_equivalents     ?
_diffrn_reflns_theta_max     27.5
_diffrn_reflns_limit_h_min     -6
_diffrn_reflns_limit_h_max     0
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     0
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     21
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     60
_diffrn_standards_decay_%     -11.8
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_obs     0.026
_refine_ls_wR_factor_obs     0.030
_refine_ls_goodness_of_fit_obs     1.159
_refine_ls_number_reflns     933
_refine_ls_number_parameters     104
_refine_ls_hydrogen_treatment     'refxyz'
_refine_ls_weighting_scheme     '1/\s(F^2^)'
_refine_ls_shift/esd_max     0.03
_refine_diff_density_max     0.47
_refine_diff_density_min     -0.36
_refine_ls_extinction_method     'MolEN (Fair, 1990)'
_refine_ls_extinction_coef     'g = 5.9(3) \\times 10^-7^'
_atom_type_scat_source     'IntTabIV'
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
_cod_database_code 2003771