; Chemistry of Materials  (2003) –; doi:10.1021/cm034222i

data_4000288
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm034222i
_journal_year                    2003
_chemical_formula_sum            'C7 H4 Br0.08 I1.19 S2 Se4'
_chemical_formula_weight         625.48
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.010(2)
_cell_length_b                   12.543(2)
_cell_length_c                   25.584(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.4
_cell_volume                     1286.7(5)
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1548
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.30
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.797
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            golden-olive
_exptl_crystal_density_diffrn    3.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.48
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       0.00090(6)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.662
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1030
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0235
_reflns_number_gt                1030
_reflns_number_total             1548
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_original_sg_symbol_H-M      'P 21/n 21/m 21/a'
_cod_original_formula_sum        'C7 H4 Br0.08 I1.19 S2 Se4 '
_cod_database_code               4000288