Thermodynamic <i>versus</i> kinetic control in substituent redistribution reactions of silylium ions steered by the counteranion.
Omann, Lukas; Pudasaini, Bimal; Irran, Elisabeth; Klare, Hendrik F. T.; Baik, Mu-Hyun; Oestreich, Martin; Chemical science 9 (2018) 5600–5607; doi:10.1039/c8sc01833b

data_1549430
_publ_section_title
;
 Thermodynamic <i>versus</i> kinetic control in substituent redistribution
 reactions of silylium ions steered by the counteranion.
;
_journal_issue                   25
_journal_name_full               'Chemical science'
_journal_page_first              5600
_journal_page_last               5607
_journal_paper_doi               10.1039/c8sc01833b
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C4 H15 B11 Br6 Si'
_chemical_formula_weight         689.62
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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           'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_audit_update_record
;
2018-01-22 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                83.210(6)
_cell_angle_beta                 88.683(5)
_cell_angle_gamma                73.760(7)
_cell_formula_units_Z            2
_cell_length_a                   7.6280(5)
_cell_length_b                   10.6903(8)
_cell_length_c                   12.8641(7)
_cell_measurement_reflns_used    2266
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.5400
_cell_measurement_theta_min      3.4370
_cell_volume                     1000.03(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5435
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       '\w scans'
_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  0.1375
_diffrn_reflns_av_sigmaI/netI    0.1534
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6364
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         3.46
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.919
_exptl_absorpt_correction_T_max  0.4008
_exptl_absorpt_correction_T_min  0.2057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             636
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.524
_refine_diff_density_min         -2.535
_refine_diff_density_rms         0.449
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3603
_refine_ls_number_restraints     218
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.1000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0633P)^2^+29.9787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2298
_refine_ls_wR_factor_ref         0.2554
_reflns_number_gt                2374
_reflns_number_total             3603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8sc01833b2.cif
_cod_data_source_block           cu-2549
_cod_depositor_comments
'Adding full bibliography for 1549430--1549432.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1549430