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_7125118
_publ_section_title
;
 S(vi) Lewis acids: fluorosulfoxonium cations.
;
_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 H10 F O S, B C24 F20'
_chemical_formula_sum            'C36 H10 B F21 O S'
_chemical_formula_weight         900.34
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_Int_Tables_number      61
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.0990(3)
_cell_length_b                   18.8792(5)
_cell_length_c                   23.1430(7)
_cell_measurement_reflns_used    6229
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      2.47
_cell_volume                     6597.1(3)
_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      149.99
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9979
_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  0.0501
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33498
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0566 before and 0.0529 after correction.
The Ratio of minimum to maximum transmission is 0.9516.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.8128
_exptl_crystal_description       block
_exptl_crystal_F_000             3556.7420
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.4524
_refine_diff_density_min         -0.5701
_refine_diff_density_rms         0.0969
_refine_ls_d_res_high            0.7694
_refine_ls_d_res_low             11.5715
_refine_ls_goodness_of_fit_ref   1.0348
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    23
_refine_ls_number_parameters     547
_refine_ls_number_reflns         7575
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.0339
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+2.1955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0966
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              0
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                5262
_reflns_number_total             7575
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c6cc06929k2.cif
_cod_data_source_block           JT035_0m
_cod_database_code               7125118
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
O1A \\sim F1B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O1A) \\sim Ueq, Uanis(F1B) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O1A) = Uanis(O1B)
Uanis(F1A) = Uanis(F1B)
3. Same fragment restrains
{O1B, F1B} sigma for 1-2: 0.02, 1-3: 0.04
{O1A, F1A} sigma for 1-2: 0.02, 1-3: 0.04
as
{O1A, F1A}
4. Others
 Sof(O1B)=Sof(F1B)=1-FVAR(1)
 Sof(O1A)=Sof(F1A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C4(H4), C8(H8), C2(H2), C12(H12), C11(H11), C10(H10), C9(H9),
 C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'