S(vi) Lewis acids: fluorosulfoxonium cations.
Tsao, Fu An; Waked, Alexander E.; Cao, Levy; Hofmann, Jordan; Liu, Lei; Grimme, Stefan; Stephan, Douglas W.; Chemical communications (Cambridge, England) 52 (2016) 12418–12421; doi:10.1039/c6cc06929k

data_7125119
_publ_section_title
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 S(vi) Lewis acids: fluorosulfoxonium cations.
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_journal_issue                   84
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12418
_journal_page_last               12421
_journal_paper_doi               10.1039/c6cc06929k
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C12 H8 F O S, B0.5 C12 F10'
_chemical_formula_sum            'C24 H8 B0.5 F11 O S'
_chemical_formula_weight         558.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_audit_creation_date             2016-08-03
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-08-20 deposited with the CCDC.
2016-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.150(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.433(3)
_cell_length_b                   8.7969(10)
_cell_length_c                   18.856(2)
_cell_measurement_reflns_used    2861
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.35
_cell_measurement_theta_min      2.45
_cell_volume                     4185.9(8)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.9952
_diffrn_measured_fraction_theta_max 0.9952
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23038
_diffrn_reflns_theta_full        27.5238
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0694 before and 0.0587 after correction.
The Ratio of minimum to maximum transmission is 0.8926.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.7732
_exptl_crystal_description       block
_exptl_crystal_F_000             2223.1073
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.7964
_refine_diff_density_min         -0.7083
_refine_diff_density_rms         0.1823
_refine_ls_d_res_high            0.7690
_refine_ls_d_res_low             12.6176
_refine_ls_goodness_of_fit_ref   1.0457
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    16
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0457
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+9.7622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1487
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              32
_reflns_limit_h_min              -32
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                2866
_reflns_number_total             4812
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c6cc06929k2.cif
_cod_data_source_block           AW009_0ma
_cod_original_cell_volume        4186.0(8)
_cod_database_code               7125119
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11)
;
_olex2_submission_special_instructions 'No special instructions were received'