A donor-supported silavinylidene and silylium ylides: boroles as a flexible platform for versatile Si(ii) chemistry.
Sarcevic, Julijan; Heitkemper, Tobias; Ruth, Paul Niklas; Naß, Leonard; Kubis, Maximilian; Stalke, Dietmar; Sindlinger, Christian P.; Chemical science 14 (2023) 5148–5159; doi:10.1039/d3sc00808h

data_1568741
_publ_section_title
;
 A donor-supported silavinylidene and silylium ylides: boroles as a
 flexible platform for versatile Si(ii) chemistry.
;
_journal_issue                   19
_journal_name_full               'Chemical science'
_journal_page_first              5148
_journal_page_last               5159
_journal_paper_doi               10.1039/d3sc00808h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C34 H45 B Si2'
_chemical_formula_weight         520.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method
;FinalCif V113 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2023-01-01 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                72.238(2)
_cell_angle_beta                 79.568(2)
_cell_angle_gamma                73.411(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7268(4)
_cell_length_b                   11.9752(5)
_cell_length_c                   16.8842(8)
_cell_measurement_reflns_used    9680
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.11
_cell_measurement_theta_min      2.45
_cell_volume                     1601.88(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CMOS-PHOTONIII
_diffrn_measurement_method       '\f and \w scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            130940
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.279
_diffrn_reflns_theta_min         1.273
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.7001
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Reference: Krause, L., Herbst-Irmer, R.,
Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.164
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.053
_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     346
_refine_ls_number_reflns         7951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0620P)^2^+0.8635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1191
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7504
_reflns_number_total             7951
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00808h2.cif
_cod_data_source_block           JS168
_cod_depositor_comments
'Adding full bibliography for 1568738--1568749.cif.'
_cod_database_code               1568741
_shelx_shelxl_version_number     2018/3
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 600'
_shelx_res_checksum              89199
_shelx_hkl_checksum              5616