The air-stable carbocation salt [(MeOC6H4)CPh2][BF4] in Lewis acid catalyzed hydrothiolation of alkenes
Eliar Mosaferi; David Ripsman; Douglas W. Stephan; Chem.Commun. 52 (2016) 8291–; doi:

data_7119656
_publ_section_title
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 The air-stable carbocation salt [(MeOC6H4)CPh2][BF4] in Lewis acid
 catalyzed hydrothiolation of alkenes
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_journal_name_full               Chem.Commun.
_journal_page_first              8291
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'B F4, C20 H17 O'
_chemical_formula_sum            'C20 H17 B F4 O'
_chemical_formula_weight         360.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2016-05-02
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-05-03 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.766(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7761(16)
_cell_length_b                   15.354(3)
_cell_length_c                   14.480(3)
_cell_measurement_reflns_used    5605
_cell_measurement_temperature    151(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.65
_cell_volume                     1720.1(6)
_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      150.89
_diffrn_measured_fraction_theta_full 0.9888
_diffrn_measured_fraction_theta_max 0.9888
_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  0.0327
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12796
_diffrn_reflns_theta_full        27.6297
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         2.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0672 before and 0.0482 after correction.
The Ratio of minimum to maximum transmission is 0.8435.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.3906
_exptl_crystal_description       prism
_exptl_crystal_F_000             744.5300
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.8153
_refine_diff_density_min         -0.5142
_refine_diff_density_rms         0.1477
_refine_ls_d_res_high            0.7663
_refine_ls_d_res_low             7.6772
_refine_ls_goodness_of_fit_ref   1.0549
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0549
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.1084
_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^)+(0.1039P)^2^+11.6835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3087
_refine_ls_wR_factor_ref         0.3220
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -10
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              -7
_reflns_number_gt                3085
_reflns_number_total             3962
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c6cc03970g2.cif
_cod_data_source_block           EM004_0m
_cod_original_cell_volume        1720.2(7)
_cod_database_code               7119656
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
2.b Idealised Me refined as rotating group:
 C0aa(H0aa,H0ab,H0ac)
;
_olex2_submission_special_instructions 'No special instructions were received'