Structural proof of a [C‒F‒C]+ fluoronium cation
Hoffmann, Kurt F.; Wiesner, Anja; Müller, Carsten; Steinhauer, Simon; Beckers, Helmut; Kazim, Muhammad; Pitts, Cody Ross; Lectka, Thomas; Riedel, Sebastian; Nature Communications 12 (2021) 5275–; doi:10.1038/s41467-021-25592-6

data_1564658
_publ_section_title
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 Structural proof of a [C--F--C]+ fluoronium cation
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_journal_issue                   1
_journal_name_full               'Nature Communications'
_journal_page_first              5275
_journal_paper_doi               10.1038/s41467-021-25592-6
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C14 H14 F6 O3 Sb, F11 Sb2, 3(Cl F O2 S)'
_chemical_formula_sum            'C14 H14 Cl3 F20 O9 S3 Sb3'
_chemical_formula_weight         1274.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 92.583(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4633(5)
_cell_length_b                   24.9968(12)
_cell_length_c                   14.8197(8)
_cell_measurement_reflns_used    9472
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.291
_cell_measurement_theta_min      2.633
_cell_volume                     3502.1(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            134176
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.327
_diffrn_reflns_theta_min         2.132
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.853
_exptl_absorpt_correction_T_max  0.6035
_exptl_absorpt_correction_T_min  0.4512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1297 before and 0.0517 after correction.
The Ratio of minimum to maximum transmission is 0.7476.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.399
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.153
_refine_diff_density_max         1.811
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         8717
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0141P)^2^+9.3363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0535
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8353
_reflns_number_total             8717
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           mu35_a
_cod_database_code               1564658
_shelx_estimated_absorpt_t_max   0.669
_shelx_estimated_absorpt_t_min   0.396
_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F3S) \\sim Ueq, Uanis(O6S) \\sim Ueq, Uanis(F3AS) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.002
3. Others
 Sof(F3AS)=Sof(S3AS)=Sof(O6AS)=Sof(O5AS)=Sof(Cl3A)=1-FVAR(1)
 Sof(Cl3S)=Sof(S3S)=Sof(F3S)=Sof(O5S)=Sof(O6S)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C11(H11), C6(H6), C1(H1), C2(H2), C8(H8), C3(H3)
4.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C4(H4A,H4B), C10(H10A,H10B), C5(H5A,H5B)
;