; Chemistry of Materials  (2004) –; doi:

data_4000354
_journal_name_full               'Chemistry of Materials'
_journal_year                    2004
_chemical_formula_moiety         'C40 H26 S4 '
_chemical_formula_sum            'C40 H26 S4'
_chemical_formula_weight         634.89
_chemical_melting_point          417
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.475(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6824(7)
_cell_length_b                   7.5850(5)
_cell_length_c                   67.907(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      20.6
_cell_measurement_theta_min      14.2
_cell_volume                     2925.9(5)
_diffrn_measured_fraction_theta_full 0.9608
_diffrn_measured_fraction_theta_max 0.9608
_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  0.054
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       82
_diffrn_reflns_limit_l_min       -82
_diffrn_reflns_number            6388
_diffrn_reflns_theta_full        70.17
_diffrn_reflns_theta_max         70.17
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.210
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1320.0
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.58
_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   1.957
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     397
_refine_ls_number_reflns         3525
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.0160
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                3525
_reflns_number_total             5345
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C40 H26 S4 '
_cod_database_code               4000354