data_5000408
_chemical_formula_moiety         'C36 H37 Mo2 N9 2+, 2(B F4 -)'
_chemical_formula_sum            'C36 H37 B2 F8 Mo2 N9'
_chemical_formula_weight         961.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                91.758(14)
_cell_angle_beta                 109.715(16)
_cell_angle_gamma                80.431(13)
_cell_formula_units_Z            2
_cell_length_a                   12.027(3)
_cell_length_b                   17.335(5)
_cell_length_c                   10.341(3)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    103
_cell_measurement_theta_max      10.36
_cell_measurement_theta_min      9.66
_cell_volume                     2000.5(9)
_diffrn_ambient_temperature      103
_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  0.026
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8745
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        2.7
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.7028
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.50
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       0.4652E-6
_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   0.9546
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7101
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.0146
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.05F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0352
_reflns_number_gt                5960
_reflns_number_total             7101
_reflns_threshold_expression     F>3.0\s(F)
_cod_database_code               5000408