[C6F5Xe]+ and [C6F5XeNCCH3]+ Salts of the Weakly Coordinating Borate Anions, [BY4]- (Y = CN, CF3, or C6F5)
Karsten Koppe; Hermann-J. Frohn; Hélène P. A. Mercier; Gary J. Schrobilgen; Inorganic Chemistry 47 (2008) 3205–3217; doi:10.1021/ic702259c

data_4304708
_publ_section_title
;
[C6F5Xe]+ and [C6F5XeNCCH3]+ Salts of the Weakly Coordinating Borate Anions,
[BY4]- (Y = CN, CF3, or C6F5)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3205
_journal_page_last               3217
_journal_paper_doi               10.1021/ic702259c
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C32 H3 B F25 N Xe'
_chemical_formula_weight         1018.46
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.775(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6064(17)
_cell_length_b                   22.458(4)
_cell_length_c                   13.8349(18)
_cell_measurement_temperature    293(2)
_cell_volume                     3284.0(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2444
_diffrn_reflns_av_sigmaI/netI    0.1098
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            34570
_diffrn_reflns_theta_full        21.96
_diffrn_reflns_theta_max         21.96
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.221
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1944
_refine_diff_density_max         1.506
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.0064(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         3991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                2448
_reflns_number_total             3991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702259c-file003_3.cif
_cod_data_source_block           '[C6F5Xe.NCCH3][B(C6F5)4]'
_cod_original_cell_volume        3284.1(8)
_cod_database_code               4304708