Chalcogen-Atom Transfer and Exchange Reactions of NHC-Stabilized Heavier Silaacylium Ions
Sarkar, Debotra; Wendel, Daniel; Ahmad, Syed Usman; Szilvási, Tibor; Pöthig, Alexander; Inoue, Shigeyoshi; Dalton Trans.  (2017) –; doi:10.1039/C7DT03998K

data_7044575
_publ_section_title
;
 Chalcogen-Atom Transfer and Exchange Reactions of NHC-Stabilized Heavier
 Silaacylium Ions
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03998K
_journal_year                    2017
_chemical_formula_moiety         'C38 H49 N4 Si Te, Cl'
_chemical_formula_sum            'C38 H49 Cl N4 Si Te'
_chemical_formula_weight         752.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2017-10-11 deposited with the CCDC.
2017-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.6576(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.19020(15)
_cell_length_b                   11.67686(9)
_cell_length_c                   17.23519(13)
_cell_measurement_reflns_used    13055
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.5440
_cell_measurement_theta_min      3.7850
_cell_volume                     3656.89(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5435
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
  1 omega   73.00  119.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393 -125.0000   90.0000 46

  2 omega   46.00   72.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -45.0000    0.0000 26

  3 omega   31.00   60.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -30.0000   30.0000 29

  4 omega   33.00   69.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -30.0000   90.0000 36

  5 omega   38.00   65.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -30.0000  120.0000 27

  6 omega   37.00  139.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -77.0000   90.0000 102

  7 omega   78.00  112.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393   30.0000  150.0000 34

  8 omega   24.00   87.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -94.0000    0.0000 63

  9 omega   52.00  121.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393 -125.0000  -60.0000 69

 10 omega   48.00   97.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       41.7472 -125.0000 -180.0000 49

 11 omega   50.00   77.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -45.0000 -180.0000 27

 12 omega   29.00  140.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -15.0000 -150.0000 111

 13 omega   80.00  151.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393   30.0000 -120.0000 71

 14 omega   30.00   74.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393 -100.0000  -41.0000 44

 15 omega   30.00   69.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -30.0000  -30.0000 39

 16 omega   18.00  115.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       41.7472   38.0000  -60.0000 97

 17 omega    3.00   97.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       41.7472 -125.0000   60.0000 94

 18 omega   33.00   59.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393 -125.0000   90.0000 26

 19 omega    3.00   48.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       41.7472  -57.0000   30.0000 45

 20 omega  -26.00    0.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       41.7472  -57.0000   30.0000 26

 21 omega  -27.00   66.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       41.7472  -38.0000  120.0000 93

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0788319000
_diffrn_orient_matrix_UB_12      -0.0473848000
_diffrn_orient_matrix_UB_13      0.0029782000
_diffrn_orient_matrix_UB_21      -0.0160347000
_diffrn_orient_matrix_UB_22      0.0381777000
_diffrn_orient_matrix_UB_23      -0.0846709000
_diffrn_orient_matrix_UB_31      0.0267039000
_diffrn_orient_matrix_UB_32      -0.1170940000
_diffrn_orient_matrix_UB_33      -0.0287999000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25394
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         73.71
_diffrn_reflns_theta_min         2.43
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.640
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         7279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0436P)^2^+1.6767P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                6685
_reflns_number_total             7279
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c7dt03998k2.cif
_cod_data_source_block           compound4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7044575
_shelx_res_checksum              96799