Alkene insertion reactivity of a o-carboranyl-substituted 9-borafluorene
Bischof, Tobias; Guo, Xueying; Krummenacher, Ivo; Beßler, Lukas; Lin, Zhenyang; Finze, Maik; Braunschweig, Holger; Chemical Science  (2022) –; doi:10.1039/D2SC02750J

data_1567055
_publ_section_title
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 Alkene insertion reactivity of a o-carboranyl-substituted 9-borafluorene
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC02750J
_journal_year                    2022
_chemical_formula_moiety         'C21 H33 B11, 0.5(C6 H6)'
_chemical_formula_sum            'C24 H36 B11'
_chemical_formula_weight         443.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-12 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.555(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6143(2)
_cell_length_b                   21.4357(3)
_cell_length_c                   13.0722(2)
_cell_measurement_reflns_used    16678
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.8990
_cell_measurement_theta_min      4.1000
_cell_volume                     3161.79(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
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_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
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_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30581
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         72.126
_diffrn_reflns_theta_min         4.050
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.932
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.101
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0674P)^2^+1.7932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1439
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5482
_reflns_number_total             6233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc02750j2.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1567055
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              74455
_shelx_hkl_checksum              99095
_shelx_fab_checksum              43096