data_5000407
_chemical_formula_moiety         'C46 H42 Mo2 N8 2+, 2(B F4 -), 4(C5 H5 N)'
_chemical_formula_sum            'C66 H62 B2 F8 Mo2 N12'
_chemical_formula_weight         1388.79
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 106.509(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.753(6)
_cell_length_b                   12.462(2)
_cell_length_c                   18.715(4)
_cell_measurement_reflns_used    140
_cell_measurement_temperature    98
_cell_measurement_theta_max      14.88
_cell_measurement_theta_min      9.73
_cell_volume                     6206(2)
_diffrn_ambient_temperature      98
_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  0.029
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5325
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        -0.1
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.4799
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.7
_refine_diff_density_min         -0.64
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       -0.3886E-8
_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   1.3587
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         4080
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.0076
_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         0.0575
_reflns_number_gt                3080
_reflns_number_total             4080
_reflns_threshold_expression     F>3.0\s(F)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               5000407