Azidoborolate anions and azidoborole adducts: isolable forms of an unstable borole azide
Lindl, Felix Dr.; Fantuzzi, Felipe; Mailänder, Lisa; Hörl, Christian; Bélanger-Chabot, Guillaume; Braunschweig, Holger; Chemical Communications  (2022) –; doi:10.1039/D2CC00543C

data_7129859
_publ_section_title
;
 Azidoborolate anions and azidoborole adducts: isolable forms of an
 unstable borole azide
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00543C
_journal_year                    2022
_chemical_formula_sum            'C86 H64 B3 Cl4 N3'
_chemical_formula_weight         1313.63
_chemical_name_common            (3,4,5,6-tetraphenyl-1,2-azaborine)3
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2022-01-20 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.2850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.7421(11)
_cell_length_b                   15.8764(7)
_cell_length_c                   16.4574(7)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.29
_cell_volume                     6843.3(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Quest'
_diffrn_radiation_monochromator  'Triumph monochromator'
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            65821
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.44
_diffrn_source                   Micro-focus
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.166
_refine_diff_density_max         0.865
_refine_diff_density_min         -1.029
_refine_ls_extinction_coef       0.0034(3)
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         6273
_refine_ls_number_restraints     859
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0940
_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^)+(0.0754P)^2^+47.6225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2126
_refine_ls_wR_factor_ref         0.2331
_reflns_number_gt                4736
_reflns_number_total             6273
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc00543c2.cif
_cod_data_source_block           Trimer
_cod_database_code               7129859
_shelx_res_checksum              96082