data_5000331
_chemical_formula_moiety         'C20 H40 O2 P2 Ru 1+,  C32 H12 B1 F24 1-'
_chemical_formula_sum            'C52 H53 B F24 O2 P2 Ru'
_chemical_formula_weight         1339.78
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 106.117(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1746(15)
_cell_length_b                   25.535(3)
_cell_length_c                   19.256(2)
_cell_measurement_reflns_used    130
_cell_measurement_temperature    105
_cell_measurement_theta_max      16.34
_cell_measurement_theta_min      11.06
_cell_volume                     5751.0(12)
_diffrn_ambient_temperature      105
_diffrn_crystal_treatment
;
     A suitable crystal was obtained by cleaving a larger crystal
of the air sensitive sample which was handled in a nitrogen
atmosphere glove bag.  The larger crystals tended to fracture when
cut and the smaller fragment obtained was a little ragged, but
almost cubic in shape.
;
_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  0.024
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21755
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         25.0754
_diffrn_reflns_theta_min         3.19095
_diffrn_standards_decay_%        4.8
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.4449
_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    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.76
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0.0635(0.0262)
_refine_ls_extinction_coef       0.00000002(3)
_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   1.2632
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1475
_refine_ls_number_reflns         20251
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.0385
_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         0.0625
_reflns_number_gt                16140
_reflns_number_total             20251
_reflns_threshold_expression     F>3.0\s(F)
_cod_original_sg_symbol_H-M      'P n'
_cod_original_formula_sum        'C52 H53 B1 F24 O2 P2 Ru1'
_cod_database_code               5000331