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_7125116
_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 F2 O S'
_chemical_formula_sum            'C12 H8 F2 O S'
_chemical_formula_weight         238.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2016-08-16
_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.
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_cell_angle_alpha                108.778(18)
_cell_angle_beta                 94.634(17)
_cell_angle_gamma                90.550(16)
_cell_formula_units_Z            2
_cell_length_a                   6.924(5)
_cell_length_b                   8.665(6)
_cell_length_c                   8.772(7)
_cell_measurement_reflns_used    1031
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.16
_cell_measurement_theta_min      2.46
_cell_volume                     496.3(6)
_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)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      149.98
_diffrn_measured_fraction_theta_full 0.9965
_diffrn_measured_fraction_theta_max 0.9965
_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  0.2129
_diffrn_reflns_av_unetI/netI     0.1846
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19328
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1035 before and 0.0883 after correction.
The Ratio of minimum to maximum transmission is 0.8199.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.5941
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             244.4025
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.2148
_refine_diff_density_min         -0.7871
_refine_diff_density_rms         0.2070
_refine_ls_d_res_high            0.9003
_refine_ls_d_res_low             8.2728
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.1245
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    16
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1245
_refine_ls_R_factor_all          0.1709
_refine_ls_R_factor_gt           0.1174
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1098P)^2^+5.6200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2783
_refine_ls_wR_factor_ref         0.3149
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              9
_reflns_limit_k_min              -9
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                903
_reflns_number_total             1426
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c6cc06929k2.cif
_cod_data_source_block           AW010_0ma
_cod_database_code               7125116
_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'