Mild Synthesis of Triarylsulfonium Salts with Arynes
Zhang, Lei; Li, Xiaojin; Sun, Yan; Zhao, Weizhao; Luo, Fan; Huang, Xin; Lin, Lihui; Yang, Ying; Peng, Bo; Org. Biomol. Chem.  (2017) –; doi:10.1039/C7OB01596H

data_7155802
_publ_section_title
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 Mild Synthesis of Triarylsulfonium Salts with Arynes
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_journal_name_full               'Org. Biomol. Chem.'
_journal_paper_doi               10.1039/C7OB01596H
_journal_year                    2017
_chemical_formula_sum            'C19 H15 F3 O3 S2'
_chemical_formula_weight         412.43
_chemical_name_systematic        'triphenylsulfonium trifluoromethanesulfonate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-05-18 deposited with the CCDC.
2017-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                99.004(4)
_cell_angle_beta                 91.663(5)
_cell_angle_gamma                98.870(4)
_cell_formula_units_Z            2
_cell_length_a                   8.7640(8)
_cell_length_b                   10.0110(8)
_cell_length_c                   11.2134(10)
_cell_measurement_reflns_used    9328
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      2.85
_cell_volume                     958.65(15)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31848
_diffrn_reflns_theta_full        27.78
_diffrn_reflns_theta_max         27.78
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.347
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      3.083
_refine_ls_R_factor_all          0.1572
_refine_ls_R_factor_gt           0.1377
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4083
_refine_ls_wR_factor_ref         0.4205
_reflns_number_gt                3508
_reflns_number_total             4457
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ob01596h2.cif
_cod_data_source_block           a
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
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_cod_original_cell_volume        958.65(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7155802