; Chemistry of Materials  (2004) –; doi:

data_4000353
_journal_name_full               'Chemistry of Materials'
_journal_year                    2004
_chemical_formula_moiety         'C36 H24 S3 '
_chemical_formula_sum            'C36 H24 S3'
_chemical_formula_weight         552.77
_chemical_melting_point          386
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.818(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5262(9)
_cell_length_b                   5.7856(7)
_cell_length_c                   59.997(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      20.4
_cell_measurement_theta_min      11.1
_cell_volume                     2609.3(5)
_diffrn_measured_fraction_theta_full 0.9159
_diffrn_measured_fraction_theta_max 0.9159
_diffrn_measurement_device_type  'Enraf-Nonius Cad4'
_diffrn_measurement_method       'omega- scan'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            5545
_diffrn_reflns_theta_full        71.43
_diffrn_reflns_theta_max         71.43
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.783
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.69
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.161
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3627
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.0416
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00084|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                3627
_reflns_number_total             5071
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C36 H24 S3 '
_cod_database_code               4000353