The Syntheses of Carbocations by Use of the Noble-Gas Oxidant, [XeOTeF5][Sb(OTeF5)6]: The Syntheses and Characterization of the CX3+ (X = Cl, Br, OTeF5) and CBr(OTeF5)2+ Cations and Theoretical Studies of CX3+ and BX3 (X = F, Cl, Br, I, OTeF5)
Hélène P. A. Mercier; Matthew D. Moran; Gary J. Schrobilgen; Christoph Steinberg; Reijo J. Suontamo; Journal of the American Chemical Society 126 (2004) 5533–5548; doi:10.1021/ja030649e

data_4112513
_publ_section_title
;
 The Syntheses of Carbocations by Use of the Noble-Gas Oxidant,
 [XeOTeF5][Sb(OTeF5)6]: The Syntheses and Characterization of the CX3+ (X
 = Cl, Br, OTeF5) and CBr(OTeF5)2+ Cations and Theoretical Studies of CX3+
 and BX3 (X = F, Cl, Br, I, OTeF5)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5533
_journal_page_last               5548
_journal_paper_doi               10.1021/ja030649e
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C Br3 Cl F31 O8 S Sb Te6'
_chemical_formula_weight         1923.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.781(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.617(6)
_cell_length_b                   9.935(3)
_cell_length_c                   19.129(7)
_cell_measurement_temperature    100(2)
_cell_volume                     3538(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1045
_diffrn_reflns_av_sigmaI/netI    0.1324
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18094
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    9.345
_exptl_crystal_density_diffrn    3.611
_exptl_crystal_F_000             3400
_refine_diff_density_max         1.565
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.331
_refine_ls_extinction_coef       0.00048(4)
_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   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                3735
_reflns_number_total             6202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja030649e_1.cif
_cod_data_source_block           CBr3+Sb(OTeF5)6-.SO2ClF
_cod_database_code               4112513