#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/4/4000289.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_4000289
_journal_name_full 'Chemistry of Materials'
_journal_year    2003
_chemical_formula_sum                  'C7 H4 Br0.52 I0.77 S2 Se4 '
_chemical_formula_weight               607.34
_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                         4.026(8)
_cell_length_b                         12.515(2)
_cell_length_c                         25.315(3)
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      90
_cell_volume                           1275(1)
_cell_formula_units_Z                  4
_cell_measurement_reflns_used          25
_cell_measurement_theta_min            13.2
_cell_measurement_theta_max            14.9
_cell_measurement_temperature          296.2
_exptl_crystal_description            'needle'
_exptl_crystal_colour                 'bronze'
_exptl_crystal_size_max                0.400
_exptl_crystal_size_mid                0.070
_exptl_crystal_size_min                0.010
_exptl_crystal_size_rad                ?
_exptl_crystal_density_diffrn          3.163
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_absorpt_coefficient_mu          15.294
_exptl_absorpt_correction_type         psi-scan
_exptl_absorpt_process_details        '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min        0.550
_exptl_absorpt_correction_T_max        0.997
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           0.7107
_diffrn_measurement_device_type       'Rigaku AFC7R'
_diffrn_measurement_method             \w
_diffrn_reflns_number                  1529
_diffrn_reflns_av_R_equivalents        ?
_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             0
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             16
_diffrn_reflns_limit_l_min             0
_diffrn_reflns_limit_l_max             32
_diffrn_standards_number              3
_diffrn_standards_interval_count      150
_diffrn_standards_decay_%             0.81
_reflns_number_total                   1529
_reflns_number_gt                      887
_reflns_threshold_expression           F^2^>3.0\s(F^2^)
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 0.0314
_refine_ls_wR_factor_ref               0.0449
_refine_ls_hydrogen_treatment          noref
_refine_ls_number_reflns               887
_refine_ls_number_parameters           75
_refine_ls_goodness_of_fit_ref         1.169
_refine_ls_weighting_scheme            calc
_refine_ls_weighting_details
   'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_shift/su_max                2.6439
_refine_diff_density_max               0.64
_refine_diff_density_min               -0.58
_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)
;
  'Br' 'Br'  -0.290 2.459
;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  0.28(1)     -0.07450(8) 0.7476(4)   0.324(6)    Uani 0.56 d P . .
 Se(1)  Se -0.2857(2)  0.12189(5)  0.51331(3)  0.0399(2)   Uani 1.00 d . . .
 Se(2)  Se 0.0874(2)   0.12256(6)  0.63272(3)  0.0433(2)   Uani 1.00 d . . .
 S(1)   S  -0.5724(6)  0.1306(1)   0.39707(8)  0.0511(6)   Uani 1.00 d . . .
 C(1)   C  -0.727(3)   0.2500      0.3653(4)   0.049(4)    Uani 1.00 d S . .
 C(2)   C  -0.447(2)   0.1971(5)   0.4534(2)   0.031(2)    Uani 1.00 d . . .
 C(3)   C  -0.167(3)   0.2500      0.5501(4)   0.037(3)    Uani 1.00 d S . .
 C(4)   C  -0.024(3)   0.2500      0.5958(4)   0.032(3)    Uani 1.00 d S . .
 C(5)   C  0.286(2)    0.1974(5)   0.6884(3)   0.045(2)    Uani 1.00 d . . .
 H(1)   H  -0.9701     0.2500      0.3658      0.0507      Uiso 1.00 calc S . .
 H(2)   H  -0.6660     0.2500      0.3281      0.0507      Uiso 1.00 calc S . .
 H(3)   H  0.3906      0.1584      0.7178      0.0507      Uiso 1.00 calc . . .