#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/4000237.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_4000237
_journal_name_full 'Chemistry of Materials'
_journal_year    2003
_chemical_formula_sum                  'C7 H4 I1.23 S4 Se2 '
_chemical_formula_moiety               'C7 H4 I1.23 S4 Se2 '
_chemical_formula_weight               530.36
_chemical_melting_point                ?
_symmetry_cell_setting                 orthorhombic
_symmetry_space_group_name_H-M        'P 21/n 21/m 21/a'
_symmetry_Int_Tables_number            62
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'1/2+x,1/2-y,1/2-z'
'-x,1/2+y,-z'
'1/2-x,-y,1/2+z'
'-x,-y,-z'
'1/2-x,1/2+y,1/2+z'
'x,1/2-y,z'
'1/2+x,y,1/2-z'
_cell_length_a                         3.962(2)
_cell_length_b                         12.422(3)
_cell_length_c                         25.470(6)
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      90
_cell_volume                           1253(1)
_cell_formula_units_Z                  4
_cell_measurement_reflns_used          25
_cell_measurement_theta_min            15.1
_cell_measurement_theta_max            17.3
_cell_measurement_temperature          298.2
_exptl_crystal_description            'needle'
_exptl_crystal_colour                 'bronze'
_exptl_crystal_size_max                0.500
_exptl_crystal_size_mid                0.100
_exptl_crystal_size_min                0.080
_exptl_crystal_size_rad                ?
_exptl_crystal_density_diffrn          2.810
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_absorpt_coefficient_mu          9.555
_exptl_absorpt_correction_type         psi-scan
_exptl_absorpt_process_details        '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min        0.566
_exptl_absorpt_correction_T_max        0.998
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           0.7107
_diffrn_measurement_device_type       'Rigaku AFC7R'
_diffrn_measurement_method             \w
_diffrn_reflns_number                  2095
_diffrn_reflns_av_R_equivalents        0.023
_diffrn_reflns_theta_max               27.49
_diffrn_measured_fraction_theta_max    0.9987
_diffrn_reflns_theta_full              27.49
_diffrn_measured_fraction_theta_full   0.9987
_diffrn_reflns_limit_h_min             -5
_diffrn_reflns_limit_h_max             2
_diffrn_reflns_limit_k_min             -9
_diffrn_reflns_limit_k_max             16
_diffrn_reflns_limit_l_min             0
_diffrn_reflns_limit_l_max             33
_diffrn_standards_number              3
_diffrn_standards_interval_count      150
_diffrn_standards_decay_%             0.40
_reflns_number_total                   1500
_reflns_number_gt                      971
_reflns_threshold_expression           F^2^>3.0\s(F^2^)
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 0.0323
_refine_ls_wR_factor_ref               0.0290
_refine_ls_hydrogen_treatment          noref
_refine_ls_number_reflns               971
_refine_ls_number_parameters           74
_refine_ls_goodness_of_fit_ref         1.995
_refine_ls_weighting_scheme            calc
_refine_ls_weighting_details
   'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_shift/su_max                0.0098
_refine_diff_density_max               0.63
_refine_diff_density_min               -0.64
_refine_ls_extinction_method           none
_refine_ls_extinction_coef             ?
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'C' 'C'  0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
  'H' 'H'  0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
  'S' 'S'  0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
  'Se' 'Se'  -0.093 2.226
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
  'I' 'I'  -0.474 1.812
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 I(1)   I  -0.253(8)   -0.07681(6) 0.2481(2)   0.284(3)    Uani 0.62 d P . .
 Se(1)  Se 0.7813(2)   0.12070(4)  0.48350(2)  0.0358(2)   Uani 1.00 d . . .
 S(1)   S  1.0568(5)   0.1294(1)   0.60013(6)  0.0465(5)   Uani 1.00 d . . .
 S(2)   S  0.4167(5)   0.1315(1)   0.36707(6)  0.0414(5)   Uani 1.00 d . . .
 C(1)   C  1.220(3)    0.2500      0.6310(4)   0.048(3)    Uani 1.00 d S . .
 C(2)   C  0.930(2)    0.1956(4)   0.5433(2)   0.032(2)    Uani 1.00 d . . .
 C(3)   C  0.669(2)    0.2500      0.4468(3)   0.033(2)    Uani 1.00 d S . .
 C(4)   C  0.524(3)    0.2500      0.4002(3)   0.033(2)    Uani 1.00 d S . .
 C(5)   C  0.232(2)    0.1970(5)   0.3147(2)   0.049(2)    Uani 1.00 d . . .
 H(1)   H  1.1593      0.2500      0.6677      0.0507      Uiso 1.00 calc S . .
 H(2)   H  1.4625      0.2500      0.6291      0.0507      Uiso 1.00 calc S . .
 H(3)   H  0.1317      0.1566      0.2861      0.0507      Uiso 1.00 calc . . .