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_7044577
_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 S Si, 2.882(C2 H3 N), Cl'
_chemical_formula_sum            'C43.76 H57.64 Cl N6.88 S Si'
_chemical_formula_weight         775.74
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 111.394(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   33.9475(18)
_cell_length_b                   16.3237(9)
_cell_length_c                   34.0390(17)
_cell_measurement_reflns_used    9353
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.3999
_cell_measurement_theta_min      3.0469
_cell_volume                     17562.9(16)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            74606
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    1.763
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             6646
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.128
_refine_diff_density_max         1.857
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1106
_refine_ls_number_reflns         15529
_refine_ls_number_restraints     199
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0724
_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^)+(0.1091P)^2^+99.5138P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2073
_refine_ls_wR_factor_ref         0.2155
_reflns_number_gt                13229
_reflns_number_total             15529
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c7dt03998k2.cif
_cod_data_source_block           compound2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7044577
_shelx_res_checksum              82553