data_5000362
_chemical_formula_moiety         'C45 H100 Mo2 O9'
_chemical_formula_sum            'C45 H100 Mo2 O9'
_chemical_formula_weight         977.164
_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                 90.29(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.797(7)
_cell_length_b                   20.757(10)
_cell_length_c                   17.778(8)
_cell_measurement_reflns_used    136
_cell_measurement_temperature    128
_cell_measurement_theta_max      15.19
_cell_measurement_theta_min      8.93
_cell_volume                     5460(4)
_diffrn_ambient_temperature      128
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_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  0.118
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14156
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         25.1074
_diffrn_reflns_theta_min         3.01712
_diffrn_standards_decay_%        17
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.5028
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         0.97
_refine_diff_density_min         -1.57
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       -0.00000002(5)
_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   1.2505
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         9695
_refine_ls_R_factor_gt           0.0921
_refine_ls_shift/su_max          0.0724
_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         0.0761
_reflns_number_gt                3910
_reflns_number_total             9695
_reflns_threshold_expression     F>3.0\s(F)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               5000362