Synthesis of perhalogenated silylboranes (X = Cl, I) and their application in regiodivergent alkene silaboration.
Heller, Jan; Buch, Christoph D.; Virovets, Alexander V.; Peresypkina, Eugenia; Lerner, Hans-Wolfram; Fantuzzi, Felipe; Wagner, Matthias; Chemical science 16 (2025) 20329–20343; doi:10.1039/d5sc06234a

data_1575673
_publ_section_title
;
 Synthesis of perhalogenated silylboranes (X = Cl, I) and their
 application in regiodivergent alkene silaboration.
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              20329
_journal_page_last               20343
_journal_paper_doi               10.1039/d5sc06234a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C7 H9 B I5 N Si'
_chemical_formula_sum            'C7 H9 B I5 N Si'
_chemical_formula_weight         780.55
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
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_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2025-07-08 deposited with the CCDC.	2025-09-10 downloaded from the CCDC.
;
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_cell_measurement_temperature    173(2)
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_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'image plate'
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_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       \w
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -34
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
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_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.015
_exptl_crystal_description       needle
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.339
_refine_diff_density_min         -0.819
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0235P)^2^+2.3280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4328
_reflns_number_total             4630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06234a3.cif
_cod_data_source_block           5_Py_wa3564_JH204
_cod_depositor_comments
'Adding full bibliography for 1575660--1575680.cif.'
_cod_original_cell_volume        1719.43(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1575673
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.143
_shelx_estimated_absorpt_t_max   0.772
_shelx_res_checksum              77622