[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_4304707
_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            'C12 H3 B F17 N Xe'
_chemical_formula_weight         626.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.903(8)
_cell_length_b                   7.472(4)
_cell_length_c                   12.801(6)
_cell_measurement_temperature    100(2)
_cell_volume                     1808.1(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_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  0.0967
_diffrn_reflns_av_sigmaI/netI    0.1661
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15968
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    2.075
_exptl_crystal_density_diffrn    2.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.490
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.054(16)
_refine_ls_extinction_coef       0.00207(11)
_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   0.789
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4116
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.789
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0074P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0469
_reflns_number_gt                2210
_reflns_number_total             4116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702259c-file003_2.cif
_cod_data_source_block           '[C6F5Xe.NCCH3][B(CF3)4]'
_cod_original_cell_volume        1808.1(14)
_cod_database_code               4304707