NHC-stabilized silyl-substituted silyliumylidene ions.
Frisch, Philipp; Inoue, Shigeyoshi; Dalton transactions (Cambridge, England : 2003) 48 (2019) 10403–10406; doi:10.1039/c9dt02010a

data_7700297
_publ_section_title
;
 NHC-stabilized silyl-substituted silyliumylidene ions.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10403
_journal_page_last               10406
_journal_paper_doi               10.1039/c9dt02010a
_journal_volume                  48
_journal_year                    2019
_chemical_compound_source        'see text'
_chemical_formula_moiety         '2(C23 H45 N4 Si2), C6 H4 F2, 2(Cl)'
_chemical_formula_sum            'C52 H94 Cl2 F2 N8 Si4'
_chemical_formula_weight         1052.61
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,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_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2019-05-13 deposited with the CCDC.    2019-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                66.805(5)
_cell_angle_beta                 74.978(5)
_cell_angle_gamma                88.261(6)
_cell_formula_units_Z            2
_cell_length_a                   11.0482(19)
_cell_length_b                   17.171(3)
_cell_length_c                   21.066(4)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.6201
_cell_measurement_theta_min      2.3966
_cell_volume                     3536.2(11)
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            63614
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    0.989
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1140
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Difluorobenzene'
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.199
_platon_squeeze_details
;
The unit cell contains 4 disordered molecules of C6H4F2, which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         13410
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0521
_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^)+(0.0378P)^2^+3.4602P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                9895
_reflns_number_total             13410
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c9dt02010a2.cif
_cod_data_source_block           compound_2a
_cod_depositor_comments
'Adding full bibliography for 7700296--7700297.cif.'
_cod_database_code               7700297
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              47197
_shelx_fab_checksum              26342