N-Heterocyclic carbene stabilized parent sulfenyl, selenenyl, and tellurenyl cations (XH(+), X = S, Se, Te).
Liu, Liu Leo; Zhu, Diya; Cao, Levy L.; Stephan, Douglas W.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3095–3099; doi:10.1039/c7dt00186j

data_7041855
_publ_section_title
;
 N-Heterocyclic carbene stabilized parent sulfenyl, selenenyl, and
 tellurenyl cations (XH(+), X = S, Se, Te).
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3095
_journal_page_last               3099
_journal_paper_doi               10.1039/c7dt00186j
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C29 H39 F3 N2 O3 S Te'
_chemical_formula_weight         680.28
_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_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-13 deposited with the CCDC.
2017-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.234(2)
_cell_length_b                   17.579(3)
_cell_length_c                   21.880(3)
_cell_measurement_reflns_used    8162
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.86
_cell_measurement_theta_min      2.50
_cell_volume                     6244.1(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1423
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            121842
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.590
_diffrn_reflns_theta_min         1.945
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6988
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       block
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.460
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0198P)^2^+29.9043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3781
_reflns_number_total             5806
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00186j2.cif
_cod_data_source_block           liu_a
_cod_depositor_comments
'Adding full bibliography for 7041853--7041857.cif.'
_cod_database_code               7041855
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              18969