data_5000402
_chemical_formula_moiety         'C40 H88 O8 S1 W2'
_chemical_formula_sum            'C40 H88 O8 S W2'
_chemical_formula_weight         1096.88
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.20(2)
_cell_angle_beta                 113.168(19)
_cell_angle_gamma                93.03(2)
_cell_formula_units_Z            2
_cell_length_a                   14.755(6)
_cell_length_b                   14.888(6)
_cell_length_c                   12.172(5)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    108
_cell_measurement_theta_max      10.28
_cell_measurement_theta_min      9.61
_cell_volume                     2449.6(17)
_diffrn_ambient_temperature      108
_diffrn_detector                 'scintillation counter'
_diffrn_detector_area_resol_mean .
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8759
_diffrn_reflns_theta_full        22.5
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        -7.8
_diffrn_standards_interval_count 310
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    4.7821
_exptl_absorpt_correction_T_max  0.603
_exptl_absorpt_correction_T_min  0.334
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.90
_refine_diff_density_min         -0.92
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   .
_refine_ls_extinction_coef       0.5903E-7
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6376
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.027
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.07F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0312
_reflns_number_gt                5524
_reflns_number_total             6376
_reflns_threshold_expression     'F > 3\s(F)'
_cod_original_formula_sum        'C40 H88 O8 S1 W2'
_cod_database_code               5000402